N-[(1S,2S)-2-hydroxycyclohexyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 618923
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H26N2O2/c1-11-8-9-12(2)19-18(11)14(13(3)20-19)10-17(23)21-15-6-4-5-7-16(15)22/h8-9,15-16,20,22H,4-7,10H2,1-3H3,(H,21,23)/t15-,16-/m0/s1
• InChIKey: PWMVGLNVOZHAGQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-hydroxycyclohexyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1S,2S)-2-hydroxycyclohexyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1S*,2S*)-2-hydroxycyclohexyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.564909
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0772605
• LogD (pH = 7.4): 3.0772605
• Log P: 3.0772605
• 摩尔折射率: 92.7788 cm^3
• 极化性: 36.661762 Å^3
• 极化表面积: 65.12 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: 3
• Log P: 2.33
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3