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

• ChemBase编号: 657376
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H23ClN2O3/c1-23-14-4-3-12(18)9-13(14)16(22)20-8-5-15-17(10-20,11-21)6-2-7-19-15/h3-4,9,15,19,21H,2,5-8,10-11H2,1H3/t15-,17-/m1/s1
• InChIKey: MROHQVYKSBABIX-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.178674
• LogD (pH = 7.4): -1.2822984
• Log P: 1.0233096
• 摩尔折射率: 89.7576 cm^3
• 极化性: 34.837715 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3