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

• ChemBase编号: 715658
• 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)C1N(C(=O)CC)CCC1)C
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H29N3O2/c1-5-17-14(4)16-11-13(3)10-15(20(16)23-17)12-22-21(26)18-8-7-9-24(18)19(25)6-2/h10-11,18,23H,5-9,12H2,1-4H3,(H,22,26)
• InChIKey: SGWLZCOEUBRROQ-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-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propanoylpyrrolidine-2-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propionylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.638059
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2022316
• LogD (pH = 7.4): 3.202232
• Log P: 3.202232
• 摩尔折射率: 104.4312 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: 3.04
• LOG S: -4.39
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5