N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 843880
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)NCC1CN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H27N3O/c1-19(2,3)13-22-9-7-14(12-22)11-21-18(23)16-4-5-17-15(10-16)6-8-20-17/h4-6,8,10,14,20H,7,9,11-13H2,1-3H3,(H,21,23)
• InChIKey: ZFNAHDVCOJVDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide
• 别名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.94126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5777099
• LogD (pH = 7.4): 0.52695614
• Log P: 2.853023
• 摩尔折射率: 94.8312 cm^3
• 极化性: 37.616127 Å^3
• 极化表面积: 48.13 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: 2.98
• LOG S: -4.03
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5