N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 842724
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H27N3O2/c1-12-13(2)21-17-7-6-14(8-16(12)17)19(25)22-15-9-18(24)23(10-15)11-20(3,4)5/h6-8,15,21H,9-11H2,1-5H3,(H,22,25)
• InChIKey: OEMSRJYWXJHQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047274
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7252584
• LogD (pH = 7.4): 2.7252586
• Log P: 2.7252586
• 摩尔折射率: 99.5536 cm^3
• 极化性: 38.945656 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4