3-(cyclopropylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 311908
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: N1(C(=O)CC(C1=O)NC1CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)CC(C1=O)NC1CC1
• InChI: InChI=1S/C14H16N2O2/c1-9-2-6-11(7-3-9)16-13(17)8-12(14(16)18)15-10-4-5-10/h2-3,6-7,10,12,15H,4-5,8H2,1H3
• InChIKey: PTNVQUCRQHQMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(cyclopropylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(cyclopropylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione

登记号

• CAS号: 1008220-64-1
• MDL号: MFCD02041718

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87231934
• LogD (pH = 7.4): 0.8533242
• Log P: 1.477689
• 摩尔折射率: 66.9784 cm^3
• 极化性: 26.316452 Å^3
• 极化表面积: 49.41 Å^2