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

• ChemBase编号: 390194
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccncc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-15(2)17-3-5-19(6-4-17)24-14-18(13-20(24)25)21(26)23-12-9-16-7-10-22-11-8-16/h3-8,10-11,15,18H,9,12-14H2,1-2H3,(H,23,26)
• InChIKey: UYKFZUCAPJODFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0215867
• LogD (pH = 7.4): 2.1361456
• Log P: 2.1378818
• 摩尔折射率: 101.1385 cm^3
• 极化性: 39.033413 Å^3
• 极化表面积: 62.3 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: 1.98
• LOG S: -2.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6