3-(2-chlorophenyl)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 424994
• 分子式: C25H33ClN4O4
• 平均质量: 489.00692
• 单一同位素质量: 488.21903324
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(=O)N(CC1)C1CCCC1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)C1CCCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C25H33ClN4O4/c1-27(2)11-13-30-22(32)16-25(24(30)34,19-9-5-6-10-20(19)26)15-21(31)28-12-14-29(23(33)17-28)18-7-3-4-8-18/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3
• InChIKey: WZMHCVVYTHESMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-[2-(4-cyclopentyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.495308
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7433697
• LogD (pH = 7.4): 0.0034863397
• Log P: 1.1520045
• 摩尔折射率: 129.1989 cm^3
• 极化性: 50.276707 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.56
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6