(1s,4s)-4-hydroxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 624421
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)[C@@H]1CC[C@@H](CC1)O)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C18H24N2O2/c1-12-15-5-3-4-6-16(15)19-17(12)11-20(2)18(22)13-7-9-14(21)10-8-13/h3-6,13-14,19,21H,7-11H2,1-2H3/t13-,14+
• InChIKey: AISUGZNGHMDRNF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4005048
• LogD (pH = 7.4): 2.400505
• Log P: 2.400505
• 摩尔折射率: 87.7488 cm^3
• 极化性: 34.977108 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.9
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3