N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 657289
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H26N2O2/c1-11-8-12(2)19-17(9-11)16(13(3)20-19)10-18(23)21-14-4-6-15(22)7-5-14/h8-9,14-15,20,22H,4-7,10H2,1-3H3,(H,21,23)/t14-,15-
• InChIKey: IMFGGJTUHPUPDM-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.174503
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7654457
• LogD (pH = 7.4): 2.7654457
• Log P: 2.7654457
• 摩尔折射率: 93.0868 cm^3
• 极化性: 36.661484 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: 2.2
• LOG S: -3.37
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3