C44H49N5O7Si adenosien, N-benzoyl-5′-O- [Bis (4-metoksifeniel) fenielmetiel] -2′- O-[(1,1-dimetieletiel) dimetielsiliel]-(9ci, aci)
Belangrike fisiese eienskappe | Waarde | Toestand |
Molekulêre gewig | 787.98 | - |
Digtheid (voorspel) | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
PKA (voorspel) | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte
O = c (nc1 = nc = nc2 = c1n = cn2c3oc (coc (c = 4c = cc = cc4) (c5 = cc = c (oc) c = c5) c6 = cc = c (oc) c = c6) c (o) c3o [si] (c) (c) c (c) (c) c) c)
Isomeriese glimlagte
C (OC [c@h] 1o [c@h] ([c@h] (o [si] (c (c) (c) c) (c) c) [c @@ h] 1o) n2c = 3c (n = c2) = c (n C (= O) C4 = CC = CC = C4) N = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Duim
INCHI = 1S/C44H49N5O7SI/C1-43 (2,3) 57 (6,7) 56-38-37 (50) 35 (55-42 (38) 49-28-47-36-39 (45-27-46-40 (36) 49) 48-41 (51) 29-14-10-10-11-11-15-21 (51) 9) 26-54-44 (30-16-12-9-13-17-30,31-18-22-33 (52-4) 23-19-31) 32-20-24-34 (53-5) 25-21-32/H8-25,27-28,35,37-38,42,50H, 26H2,1-7H3, (H, H,
45,46,48,51)/T35-, 37-, 38-, 42-/m1/s1
Inchi -sleutel
Dazigopasnjpcj-gnecsjiwsa-n
2 ander name vir hierdie stof
N-benzoyl-5′-o- [bis (4-metoksifeniel) fenielmetiel] -2′-O-[(1,1-dimetieletiel) dimetielsiliel] adenosien (ACI); N6-Benzoyl-5′-O- (4,4′-dimetoksytrityl) -2′-O- (tert-butyldimethylsilyl) adenosien
Spektra beskikbaar
1H NMR
Hetero NMR
Eiendom beskikbaar |
Biologies |
Chemies |
Digtheid |
Lipinski |
Struktuurverwant |
Biologies
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 | 5.41 x 105 | 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 | 2.01 x 106 | Ph 1; Temp: 25 ° C | (1) ACD |
KOC | 6,87 x 106 | Ph 2; Temp: 25 ° C | (1) ACD |
KOC | 9.08 x 106 | Ph 3; Temp: 25 ° C | (1) ACD |
KOC | 9.38 x 106 | Ph 4; Temp: 25 ° C | (1) ACD |
KOC | 9.39 x 106 | Ph 5; Temp: 25 ° C | (1) ACD |
KOC | 9.19 x 106 | Ph 6; Temp: 25 ° C | (1) ACD |
KOC | 7.53 x 106 | Ph 7; Temp: 25 ° C | (1) ACD |
Eiendom | Waarde | Toestand | Bron |
KOC | 2,73 x 106 | Ph 8; Temp: 25 ° C | (1) ACD |
KOC | 4.48 x 105 | Ph 9; Temp: 25 ° C | (1) ACD |
KOC | 1,31 x 105 | Ph 10; Temp: 25 ° C | (1) ACD |
logd | 9.62 | Ph 1; Temp: 25 ° C | (1) ACD |
logd | 10.15 | Ph 2; Temp: 25 ° C | (1) ACD |
logd | 10.27 | Ph 3; Temp: 25 ° C | (1) ACD |
logd | 10.29 | Ph 4; Temp: 25 ° C | (1) ACD |
logd | 10.29 | Ph 5; Temp: 25 ° C | (1) ACD |
logd | 10.28 | Ph 6; Temp: 25 ° C | (1) ACD |
logd | 10.19 | Ph 7; Temp: 25 ° C | (1) ACD |
logd | 9.75 | Ph 8; Temp: 25 ° C | (1) ACD |
logd | 8.97 | Ph 9; Temp: 25 ° C | (1) ACD |
logd | 8.43 | Ph 10; Temp: 25 ° C | (1) ACD |
logp | 10.291 ± 0.708 | Temp: 25 ° C | (1) ACD |
Massa intrinsieke oplosbaarheid | 1,1 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 4,8 x 10-6 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,4 x 10-6 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,1 x 10-6 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,0 x 10-6 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,0 x 10-6 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,0 x 10-6 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,3 x 10-6 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 3,5 x 10-6 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 2,2 x 10-5 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 7,6 x 10-5 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,3 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
Molêre intrinsieke oplosbaarheid | 1,4 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 6,1 x 10-9 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,8 x 10-9 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,4 x 10-9 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,3 x 10-9 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,3 x 10-9 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
Eiendom | Waarde | Toestand | Bron |
Molêre oplosbaarheid | 1,3 x 10-9 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,6 x 10-9 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 4.5 x 10-9 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 2,8 x 10-8 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 9,6 x 10-8 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,6 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
Molekulêre gewig | 787.98 | ||
pka | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C | (1) ACD |
pka | 1,39 ± 0,10 | Die meeste basiese 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 | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
Molêre volume | 639,5 ± 7,0 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 | 14 | (1) ACD | |
H Acceptors | 12 | (1) ACD | |
H -donateurs | 2 | (1) ACD | |
H Skenker/Acceptor Sum | 14 | (1) ACD | |
logp | 10.291 ± 0.708 | Temp: 25 ° C | (1) ACD |
Molekulêre gewig | 787.98 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
Eiendom | Waarde | Toestand | Bron |
Pooloppervlakte | 139 A2 | (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