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

• ChemBase编号: 595854
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(CC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCN(C1)C)C
• InChI: InChI=1S/C19H27N3O/c1-5-17-13(3)16-9-12(2)8-15(18(16)21-17)10-20-19(23)14-6-7-22(4)11-14/h8-9,14,21H,5-7,10-11H2,1-4H3,(H,20,23)
• InChIKey: PZYXZGPXLXFBIJ-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-methylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.026438
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.35782233
• LogD (pH = 7.4): 1.0780435
• Log P: 2.9635139
• 摩尔折射率: 95.7891 cm^3
• 极化性: 37.592342 Å^3
• 极化表面积: 48.13 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: 2.78
• LOG S: -3.86
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4