N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 582166
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)C1)CC(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-6-19-15(5)18-8-14(4)7-16(21(18)24-19)10-23-22(27)17-9-20(26)25(12-17)11-13(2)3/h7-8,13,17,24H,6,9-12H2,1-5H3,(H,23,27)
• InChIKey: KFLNDGRPFCNXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890701
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2559168
• LogD (pH = 7.4): 3.255917
• Log P: 3.255917
• 摩尔折射率: 109.1588 cm^3
• 极化性: 42.770008 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.63
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6