3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 449241
• 分子式: C23H33ClN4O4
• 平均质量: 464.98552
• 单一同位素质量: 464.21903324
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(CC1)CCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl
• InChI: InChI=1S/C23H33ClN4O4/c1-25(2)8-13-28-21(30)17-23(22(28)31,18-6-4-5-7-19(18)24)16-20(29)27-11-9-26(10-12-27)14-15-32-3/h4-7H,8-17H2,1-3H3
• InChIKey: PAVWFVYWHRXGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6994178
• LogD (pH = 7.4): -0.6279537
• Log P: 0.65057874
• 摩尔折射率: 124.1481 cm^3
• 极化性: 48.318295 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -0.74
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7