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

• ChemBase编号: 445728
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: C1(C(=O)N2C(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)C1(CC1)C(=O)N)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H22FN3O3/c23-16-4-1-3-15(13-16)14-6-8-17(9-7-14)25-19(27)18-5-2-12-26(18)21(29)22(10-11-22)20(24)28/h1,3-4,6-9,13,18H,2,5,10-12H2,(H2,24,28)(H,25,27)
• InChIKey: IRUUQONYCDNCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-carbamoylcyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1-carbamoylcyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-N-(3'-fluoro-4-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.287119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4575906
• LogD (pH = 7.4): 2.45759
• Log P: 2.4575906
• 摩尔折射率: 106.6997 cm^3
• 极化性: 41.5032 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5