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

• ChemBase编号: 725160
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)CN1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H32N2O3/c1-4-24-18-7-6-16(19(15(18)3)25-5-2)13-22-11-9-20(23)8-10-21-12-17(20)14-22/h6-7,17,21,23H,4-5,8-14H2,1-3H3/t17-,20-/m0/s1
• InChIKey: VFZVSTSUROOSTI-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(2,4-diethoxy-3-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(2,4-diethoxy-3-methylphenyl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(2,4-diethoxy-3-methylbenzyl)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): -2.9734135
• LogD (pH = 7.4): -0.89163536
• Log P: 1.5860231
• 摩尔折射率: 100.9922 cm^3
• 极化性: 39.59788 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.54
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6