C20H21NO4 1-pyrrolidineCarboxylic acid, 4-hydroxy-2- (hydroxymethyl)-, 9h- fluoren-9-ylmethylester, (2s, 4r)-(9ci, ACI)
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 339.39 | - |
| Kookpunt (voorspel) | 549,8 ± 40,0 ° C | Druk: 760 Torr |
| Digtheid (voorspel) | 1,318 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 14.53 ± 0.40 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte o = c (occ1c = 2c = cc = cc2c = 3c = cc = cc31) n4cc (o) cc4co
Isomeriese glimlag c (oc (= o) n1 [c@h] (co) c [c @@ h] (o) c1) c2c = 3c (c = 4c2 = cc = cc4) = cc = cc3
Duim
Inchi = 1s/c20h21no4/c22-11-13-9-14 (23) 10-21 (13) 20 (24) 25-12-19-17-7-3-1-5-15 (17) 16-6-2-4-8-18 (16) 19/H1-8,13-14,19,22-23H, 9-12
H2/T13-, 14+/M0/S1
Inchi -sleutel
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3 Ander name vir hierdie stof
1-pyrrolidineCarboxylic acid, 4-hydroxy-2- (hidroksimetiel)-, 9H-fluoren-9-ylmethylester, (2S-trans)-(ZCI); 9h-fluoren-9-ylmethyl (2s, 4r) -4-hydroxy-2- (hidroksimetiel) -1-pyrrolidinecarboxylate (ACI); (3R, 5S) -N-FMOC-3-hydroxypyrrolidine-5-metanol
| Eiendom beskikbaar |
| Biologies |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 49.6 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 49.6 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| KOC | 569 | Ph 1; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 2; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 3; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 4; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 5; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 6; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 7; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 569 | Ph 10; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| logd | 2.53 | Ph 1; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 2; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 3; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 4; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 5; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 6; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 7; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 8; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 9; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | Ph 10; Temp: 25 ° C | (1) ACD |
| logp | 2,534 ± 0,636 | Temp: 25 ° C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 0,078 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,078 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 2.3 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.3 x 10-4 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 339.39 | ||
| pka | 14.53 ± 0.40 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | -3.10 ± 0.60 | Die meeste basiese temp: 25 ° C | (1) ACD |
| Dampdruk | 6,35 x 10-13 Torr | Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,318 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 257,3 ± 3,0 cm3/mol | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 6 | (1) ACD | |
| H Acceptors | 5 | (1) ACD | |
| H -donateurs | 2 | (1) ACD | |
| H Skenker/Acceptor Sum | 7 | (1) ACD | |
| logp | 2,534 ± 0,636 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 339.39 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 70.0 A2 | (1) ACD | |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 549,8 ± 40,0 ° C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 87,32 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 286,3 ± 27,3 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1H NMR
13C NMR
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