![C41H39NO6 1-Pyrrolidinekarboksielsuur, 2-[[bis(4-metoksifeniel)fenielmetoksi]metiel]-4-hidroksi-, 9H-fluoren-9-ielmetielester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidine-karboksielsuur, 2-[[bis(4-metoksifeniel)fenielmetoksi]metiel]-4-hidroksie-, 9H-fluoren-9-ielmetielester, (2S,4R)- (9 CI, ACI) Uitgestalte beeld](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinekarboksielsuur, 2-[[bis(4-metoksifeniel)fenielmetoksi]metiel]-4-hidroksi-, 9H-fluoren-9-ielmetielester, (2S,4R)- (9 CI, ACI)
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 641,75 | - |
| Kookpunt (voorspel) | 768,7±60,0 °C | Druk: 760 Torr |
| Digtheid (voorspel) | 1,237±0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Voorspel) | 14,50±0,40 | Mees suur Temp: 25 °C |
Kanoniese SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomere GLIMLAG C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5- 11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H, 24-27H2,1-2H3/t31-,32+/m0/s1
InChI-sleutel
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Ander name vir hierdie stof
1-Pyrrolidine-karboksielsuur, 2-[[bis(4-metoksifeniel)fenielmetoksi]metiel]-4-hidroksiel-, 9H-fluoren-9-ielmetielester, (2S-trans)- (ZCI); 9H-Fluoreen-9-ielmetiel (2S,4R)-2-[[bis(4-metoksifeniel)fenielmetoksi]metiel]-4-hidroksi-1-pirrolidienkarboksilaat (ACI)
| Eiendomme beskikbaar |
| Biologiese |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 10; Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| Koc | 7,70 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| logD | 8,29 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 8,29 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 8,289±0,729 | Temp: 25 °C | (1) ACD |
| Massa Intrinsieke Oplosbaarheid | 4,7 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,7 x 10-6 g/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 7,3 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,3 x 10-9 mol/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 641,75 | ||
| pKa | 14,50±0,40 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | -3,24±0,60 | Mees Basiese Temp: 25 °C | (1) ACD |
| Dampdruk | 7,42 x 10-25 Torr | Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,237±0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 518,4±3,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 12 | (1) ACD | |
| H Aanvaarders | 7 | (1) ACD | |
| H Skenkers | 1 | (1) ACD | |
| H Skenker/Aanvaarder Som | 8 | (1) ACD | |
| logP | 8,289±0,729 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 641,75 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Polêre Oppervlakte | 77,5 A2 | (1) ACD | |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 768,7±60,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 117,42±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 418,7±32,9 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
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