N-(1H-indol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 401051
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c([nH]cc3)cc2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H20N4O2/c25-19-10-17(13-24(19)12-14-3-6-21-7-4-14)20(26)23-11-15-1-2-18-16(9-15)5-8-22-18/h1-9,17,22H,10-13H2,(H,23,26)
• InChIKey: GWYFXRLWPGUZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(1H-indol-5-ylmethyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.289614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6598842
• LogD (pH = 7.4): 0.7678684
• Log P: 0.769488
• 摩尔折射率: 98.1142 cm^3
• 极化性: 38.797955 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.84
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5