[(4aS,8aR)-6-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 350431
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: [C@]12(CN(Cc3c(cc(c(c3)OC)OCCC)Cl)CC[C@H]1NCCC2)CO
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OC)CN1CC[C@@H]2[C@](C1)(CO)CCCN2
• InChI: InChI=1S/C20H31ClN2O3/c1-3-9-26-18-11-16(21)15(10-17(18)25-2)12-23-8-5-19-20(13-23,14-24)6-4-7-22-19/h10-11,19,22,24H,3-9,12-14H2,1-2H3/t19-,20-/m1/s1
• InChIKey: IAAVSFIFPJILFZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(2-chloro-5-methoxy-4-propoxybenzyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.327134
• LogD (pH = 7.4): -0.10268371
• Log P: 2.3883731
• 摩尔折射率: 105.1643 cm^3
• 极化性: 41.54431 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.74
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7