5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 768974
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: N1(C(=O)CC(C(=O)NCc2sccc2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1cccs1
• InChI: InChI=1S/C16H17N3O2S/c20-15-8-13(16(21)18-9-14-2-1-7-22-14)11-19(15)10-12-3-5-17-6-4-12/h1-7,13H,8-11H2,(H,18,21)
• InChIKey: BDESLRFDIFNZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(4-pyridinylmethyl)-N-(2-thienylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.976886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4740036
• LogD (pH = 7.4): 0.58198774
• Log P: 0.5836074
• 摩尔折射率: 83.9176 cm^3
• 极化性: 32.277245 Å^3
• 极化表面积: 62.3 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: 1
• Log P: -0.15
• LOG S: -1.38
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5