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

• ChemBase编号: 490661
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-5-2-6-16(13-15)17-7-3-8-18(14-17)24-22(28)19-9-4-12-25(19)21(27)11-10-20(23)26/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H2,23,26)(H,24,28)
• InChIKey: NOSRZHOCQFNXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.216464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1256695
• LogD (pH = 7.4): 2.125669
• Log P: 2.1256697
• 摩尔折射率: 108.8004 cm^3
• 极化性: 42.49448 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: 2.93
• LOG S: -3.6
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6