3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 544890
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3/c22-17-10-4-3-9-16(17)21(13-18(25)23-11-5-6-12-23)14-19(26)24(20(21)27)15-7-1-2-8-15/h3-4,9-10,15H,1-2,5-8,11-14H2
• InChIKey: MRNPFIVQEXCWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5922894
• LogD (pH = 7.4): 2.5922894
• Log P: 2.5922894
• 摩尔折射率: 102.9896 cm^3
• 极化性: 40.151867 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.87
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4