1-(2-methylpropyl)-5-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 578046
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(C(=O)C1)CC(C)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-12(2)10-24-11-17(8-19(24)25)21(26)22-9-16-6-13(3)7-18-14(4)15(5)23-20(16)18/h6-7,12,17,23H,8-11H2,1-5H3,(H,22,26)
• InChIKey: MAGBSTIBAZTVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7333944
• LogD (pH = 7.4): 2.7333946
• Log P: 2.7333946
• 摩尔折射率: 104.6348 cm^3
• 极化性: 40.92614 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: 2.68
• LOG S: -4.08
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5