N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 499593
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-16(15-7-5-6-8-17(15)21-13)10-18(24)22-14-9-19(25)23(11-14)12-20(2,3)4/h5-8,14,21H,9-12H2,1-4H3,(H,22,24)
• InChIKey: JHUOEMVPMNYBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.688707
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1920025
• LogD (pH = 7.4): 2.1920025
• Log P: 2.1920025
• 摩尔折射率: 98.5638 cm^3
• 极化性: 39.24162 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5