(4aS,8aS)-2-[(2-butoxy-3-methoxyphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 737615
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@@]12([C@H](CN(Cc3c(c(OC)ccc3)OCCCC)CC1)CNCC2)O
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H32N2O3/c1-3-4-12-25-19-16(6-5-7-18(19)24-2)14-22-11-9-20(23)8-10-21-13-17(20)15-22/h5-7,17,21,23H,3-4,8-15H2,1-2H3/t17-,20-/m0/s1
• InChIKey: COFDACNEDYSGSV-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(2-butoxy-3-methoxyphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(2-butoxy-3-methoxyphenyl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(2-butoxy-3-methoxybenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7690086
• LogD (pH = 7.4): -0.7698122
• Log P: 1.6828848
• 摩尔折射率: 100.3274 cm^3
• 极化性: 39.67523 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: 2.22
• LOG S: -2.63
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7