2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 521143
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@@H]1CC[C@H](CC1)O)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-16-20(14-23(29)25-18-10-12-19(27)13-11-18)24-21(8-5-9-22(24)28)26(16)15-17-6-3-2-4-7-17/h2-4,6-7,18-19,27H,5,8-15H2,1H3,(H,25,29)/t18-,19-
• InChIKey: YTULBSKLGWKQFQ-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(trans-4-hydroxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.058217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7398467
• LogD (pH = 7.4): 2.7398467
• Log P: 2.7398467
• 摩尔折射率: 114.4862 cm^3
• 极化性: 43.674347 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -5.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5