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C33H35N3O8 Sitidin, N-asetil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- metil- (9CI, ACI)
| Pwopriyete fizik kle yo | Valè | Kondisyon |
| Pwa molekilè | 601.65 | - |
| Dansite (Prevwa) | 1.28±0.1 g/cm3 | Tanperati: 20 °C; Près: 760 Torr |
| pKa (Predi) | 10.19±0.20 | Tanperati ki pi asid: 25 °C |
SMILES Kanonik O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2OC)NC(=O)C
SMILES izomerik C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30( 42-4)29(38)27(44-31)20-43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37,39)/t27-,29-,30-,31-/s
Kle InChI
FINUHOJILDNELQ-PMFUCWTESA-N
1 Lòt Non pou Sibstans sa a
N-Asetil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O-metilsitid (ACI)
| Pwopriyete ki disponib |
| Byolojik |
| Chimik |
| Dansite |
| Lipinski |
| Estrikti ki gen rapò |
Byolojik
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 8.87 | pH 1; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 27.8 | pH 2; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 171 | pH 3; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 515 | pH 4; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 650 | pH 5; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 668 | pH 6; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 668 | pH 7; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 657 | pH 8; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 560 | pH 9; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 229 | pH 10; Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chimik
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 48.6 | pH 1; Tanperati: 25 °C | (1) ACD |
| Koc | 152 | pH 2; Tanperati: 25 °C | (1) ACD |
| Koc | 935 | pH 3; Tanperati: 25 °C | (1) ACD |
| Koc | 2820 | pH 4; Tanperati: 25 °C | (1) ACD |
| Koc | 3560 | pH 5; Tanperati: 25 °C | (1) ACD |
| Koc | 3660 | pH 6; Tanperati: 25 °C | (1) ACD |
| Koc | 3660 | pH 7; Tanperati: 25 °C | (1) ACD |
| Koc | 3600 | pH 8; Tanperati: 25 °C | (1) ACD |
| Koc | 3070 | pH 9; Tanperati: 25 °C | (1) ACD |
| Koc | 1250 | pH 10; Tanperati: 25 °C | (1) ACD |
| logD | 2.14 | pH 1; Tanperati: 25 °C | (1) ACD |
| logD | 2.64 | pH 2; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| logD | 3.43 | pH 3; Tanperati: 25 °C | (1) ACD |
| logD | 3.91 | pH 4; Tanperati: 25 °C | (1) ACD |
| logD | 4.01 | pH 5; Tanperati: 25 °C | (1) ACD |
| logD | 4.02 | pH 6; Tanperati: 25 °C | (1) ACD |
| logD | 4.02 | pH 7; Tanperati: 25 °C | (1) ACD |
| logD | 4.01 | pH 8; Tanperati: 25 °C | (1) ACD |
| logD | 3.94 | pH 9; Tanperati: 25 °C | (1) ACD |
| logD | 3.55 | pH 10; Tanperati: 25 °C | (1) ACD |
| logP | 4.021±0.768 | Tanperati: 25 °C | (1) ACD |
| Soliblite intrinsèque nan mas | 1.3 x 10-3 g/L | Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 0.10 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 0.032 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 5.2 x 10-3 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.7 x 10-3 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.4 x 10-3 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.3 x 10-3 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.3 x 10-3 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.3 x 10-3 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.6 x 10-3 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 3.9 x 10-3 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.3 x 10-3 g/L | Dlo san tampon pH 6.99; Tanperati: 25 °C | (1) ACD |
| Soliblite intrinsèque molè | 2.2 x 10-6 mol/L | Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 1.7 x 10-4 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 5.3 x 10-5 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 8.6 x 10-6 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.9 x 10-6 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.3 x 10-6 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.2 x 10-6 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.2 x 10-6 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.2 x 10-6 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.6 x 10-6 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 6.4 x 10-6 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Soliblite Molè | 2.2 x 10-6 mol/L | Dlo san tampon pH 6.99; Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 601.65 | ||
| pKa | 10.19±0.20 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Tanperati debaz ki pi wo a: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dansite
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.28±0.1 g/cm3 | Tanperati: 20 °C; Près: 760 Torr | (1) ACD |
| Volim Molè | 466.5±7.0 cm3/mol | Tanperati: 20 °C; Près: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 11 | (1) ACD | |
| Akseptè H | 11 | (1) ACD | |
| Donatè H | 2 | (1) ACD | |
| Sòm Donè/Akseptè H | 13 | (1) ACD | |
| logP | 4.021±0.768 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 601.65 |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Sifas polè | 128 A2 | (1) ACD | |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Espèk disponib
1H RMN
13C RMN
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