(1s,4s)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 433851
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H22N2O2/c1-20(18(22)13-5-7-16(21)8-6-13)12-15-4-2-3-14-11-19-10-9-17(14)15/h2-4,9-11,13,16,21H,5-8,12H2,1H3/t13-,16+
• InChIKey: ZQKHZZLQPOSOQY-AKAXFMLLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylcyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-(5-isoquinolinylmethyl)-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5305418
• LogD (pH = 7.4): 1.6385057
• Log P: 1.6401249
• 摩尔折射率: 86.0369 cm^3
• 极化性: 34.62054 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.33
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3