1-cyclopentyl-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 509823
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccncc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1ccncc1
• InChI: InChI=1S/C17H23N3O2/c21-16-11-14(12-20(16)15-3-1-2-4-15)17(22)19-10-7-13-5-8-18-9-6-13/h5-6,8-9,14-15H,1-4,7,10-12H2,(H,19,22)
• InChIKey: LBQOOUZAODPMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[2-(4-pyridinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.497892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4733208
• LogD (pH = 7.4): 0.5878797
• Log P: 0.58961594
• 摩尔折射率: 83.5833 cm^3
• 极化性: 32.4918 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: 0.35
• LOG S: -1.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5