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

• ChemBase编号: 460566
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCn1cccc1
• InChI: InChI=1S/C17H20N4O2/c22-16-11-14(12-21(16)13-15-5-1-2-6-18-15)17(23)19-7-10-20-8-3-4-9-20/h1-6,8-9,14H,7,10-13H2,(H,19,23)
• InChIKey: BTEYABDPCPMXEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11531956
• LogD (pH = 7.4): 0.13277829
• Log P: 0.13300583
• 摩尔折射率: 85.6374 cm^3
• 极化性: 33.157776 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