N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 742908
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCC1CN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O/c1-20(2,3)14-23-10-9-15(12-23)11-21-19(24)17-13-22(4)18-8-6-5-7-16(17)18/h5-8,13,15H,9-12,14H2,1-4H3,(H,21,24)
• InChIKey: XIOLYRQHLPXRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methylindole-3-carboxamide
• 别名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.17857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.35207576
• LogD (pH = 7.4): 0.76260716
• Log P: 3.0766993
• 摩尔折射率: 99.7279 cm^3
• 极化性: 39.386135 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 3.37
• LOG S: -4.47
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5