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

• ChemBase编号: 720574
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)N2C(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)C1(CC1)C(=O)N)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O3/c1-15-5-2-6-16(13-15)17-7-3-8-18(14-17)25-20(27)19-9-4-12-26(19)22(29)23(10-11-23)21(24)28/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H2,24,28)(H,25,27)
• InChIKey: NGLNJHWJWSUBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.216213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.82831
• LogD (pH = 7.4): 2.8283093
• Log P: 2.82831
• 摩尔折射率: 111.5245 cm^3
• 极化性: 43.606422 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: 2.99
• LOG S: -4.04
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5