1-[(4aR,8aR)-7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 716610
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(c(c(cc1)OC)OC)Cl)O
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C19H27ClN2O4/c1-13(23)22-9-7-19(24)6-8-21(11-15(19)12-22)10-14-4-5-16(25-2)18(26-3)17(14)20/h4-5,15,24H,6-12H2,1-3H3/t15-,19-/m1/s1
• InChIKey: QUECQMVZFVZDTM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(2-chloro-3,4-dimethoxybenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2226709
• LogD (pH = 7.4): 0.32038465
• Log P: 0.5729728
• 摩尔折射率: 100.8245 cm^3
• 极化性: 39.449783 Å^3
• 极化表面积: 62.24 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: 1.12
• LOG S: -2.95
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4