N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 795063
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)C1)C(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-6-18-14(5)17-8-13(4)7-15(20(17)23-18)10-22-21(26)16-9-19(25)24(11-16)12(2)3/h7-8,12,16,23H,6,9-11H2,1-5H3,(H,22,26)
• InChIKey: PQROYRXPVLZARU-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]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.865351
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7849967
• LogD (pH = 7.4): 2.7849967
• Log P: 2.7849967
• 摩尔折射率: 104.582 cm^3
• 极化性: 40.925682 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