[(3aS,6aS)-2-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 734176
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1C[C@]2([C@@H](C1)CCC2)CO)c1ccc(cc1)F
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O3/c26-20-5-3-16(4-6-20)24-18(11-28-12-19-2-1-7-25(19,13-28)14-29)8-17-9-22-23(31-15-30-22)10-21(17)27-24/h3-6,8-10,19,29H,1-2,7,11-15H2/t19-,25+/m1/s1
• InChIKey: OPBDRUDTICQUKQ-CLOONOSVSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71933603
• LogD (pH = 7.4): 2.05998
• Log P: 4.085124
• 摩尔折射率: 114.7253 cm^3
• 极化性: 47.262623 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.47
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4