2-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 511449
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C1(=O)N(CCC1C(=O)NCc1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C17H17N3O2/c21-16(19-12-13-5-4-9-18-11-13)15-8-10-20(17(15)22)14-6-2-1-3-7-14/h1-7,9,11,15H,8,10,12H2,(H,19,21)
• InChIKey: IPQBQGLAMAVQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88769937
• LogD (pH = 7.4): 0.9592236
• Log P: 0.9602382
• 摩尔折射率: 82.3985 cm^3
• 极化性: 31.745934 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4