1-(3-carbamoylpropanoyl)-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 346691
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O3/c22-16-8-6-14(7-9-16)15-3-1-4-17(13-15)24-21(28)18-5-2-12-25(18)20(27)11-10-19(23)26/h1,3-4,6-9,13,18H,2,5,10-12H2,(H2,23,26)(H,24,28)
• InChIKey: AMLDLUQWDKXMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpropanoyl)-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(3-carbamoylpropanoyl)-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-amino-4-oxobutanoyl)-N-(4'-fluoro-3-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.217249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7549502
• LogD (pH = 7.4): 1.7549496
• Log P: 1.7549502
• 摩尔折射率: 103.9756 cm^3
• 极化性: 40.38701 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 2.62
• LOG S: -3.44
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6