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

• ChemBase编号: 332769
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N[C@@H]1CC[C@H](CC1)O)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-26-21-10-6-5-9-20(21)24(23(26)29,15-17-7-3-2-4-8-17)16-22(28)25-18-11-13-19(27)14-12-18/h2-10,18-19,27H,11-16H2,1H3,(H,25,28)/t18-,19-,24?
• InChIKey: AFTKFBYACWFVDN-MEQCVUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5671017
• LogD (pH = 7.4): 2.5671017
• Log P: 2.5671017
• 摩尔折射率: 112.1413 cm^3
• 极化性: 43.58217 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.31
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5