(4aS,8aS)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 750910
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-7-16(23-2)15(11-13)19-17(21)20-10-9-18(22)8-4-3-5-14(18)12-20/h6-7,11,14,22H,3-5,8-10,12H2,1-2H3,(H,19,21)/t14-,18-/m0/s1
• InChIKey: HSVZPQIRTLHMPF-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-(2-methoxy-5-methylphenyl)octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.885654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2618377
• LogD (pH = 7.4): 2.2618244
• Log P: 2.261838
• 摩尔折射率: 90.9972 cm^3
• 极化性: 34.52616 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2