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

• ChemBase编号: 570563
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C1(C(=O)N2C(C(=O)Nc3ccc(c4cc(OC)ccc4)cc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C23H25N3O4/c1-30-18-5-2-4-16(14-18)15-7-9-17(10-8-15)25-20(27)19-6-3-13-26(19)22(29)23(11-12-23)21(24)28/h2,4-5,7-10,14,19H,3,6,11-13H2,1H3,(H2,24,28)(H,25,27)
• InChIKey: KSONDICJHDPZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1572173
• LogD (pH = 7.4): 2.1572168
• Log P: 2.1572173
• 摩尔折射率: 112.9465 cm^3
• 极化性: 44.357903 Å^3
• 极化表面积: 101.73 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.39
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5