2-(1-methyl-1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 360557
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O/c1-19-8-7-13(11-19)10-18-17(21)9-14-12-20(2)16-6-4-3-5-15(14)16/h3-6,12-13H,7-11H2,1-2H3,(H,18,21)
• InChIKey: YJQMJWXUPBFFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-methylindol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.11911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7924687
• LogD (pH = 7.4): -0.22497308
• Log P: 1.4345605
• 摩尔折射率: 85.637 cm^3
• 极化性: 34.06152 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.38
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4