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

• ChemBase编号: 323591
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ncccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCCc1ccccn1
• InChI: InChI=1S/C19H22N4O2/c24-18-11-16(14-23(18)13-15-5-3-8-20-12-15)19(25)22-10-4-7-17-6-1-2-9-21-17/h1-3,5-6,8-9,12,16H,4,7,10-11,13-14H2,(H,22,25)
• InChIKey: RKLRHJXJXFWGIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.059453607
• LogD (pH = 7.4): 0.058557358
• Log P: 0.060199406
• 摩尔折射率: 93.803 cm^3
• 极化性: 36.386345 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.27
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7