(4aS,8aS)-N-(4-ethylphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 702653
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H26N2O2/c1-2-14-6-8-16(9-7-14)19-17(21)20-12-11-18(22)10-4-3-5-15(18)13-20/h6-9,15,22H,2-5,10-13H2,1H3,(H,19,21)/t15-,18-/m0/s1
• InChIKey: QOTSOQVBSCFOEO-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684307
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8640778
• LogD (pH = 7.4): 2.8640776
• Log P: 2.8640778
• 摩尔折射率: 89.135 cm^3
• 极化性: 33.84073 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2