5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 497123
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCn1cccc1
• InChI: InChI=1S/C17H20N4O2/c22-16-10-15(13-21(16)12-14-4-3-5-18-11-14)17(23)19-6-9-20-7-1-2-8-20/h1-5,7-8,11,15H,6,9-10,12-13H2,(H,19,23)
• InChIKey: BHPBGGQUGFQSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(3-pyridinylmethyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.415042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02074038
• LogD (pH = 7.4): 0.050524283
• Log P: 0.051533934
• 摩尔折射率: 86.1596 cm^3
• 极化性: 33.15694 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6