3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 468031
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-25-19(28)13-23(22(25)31,17-9-5-6-10-18(17)24)14-20(29)26-11-12-27(21(30)15-26)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
• InChIKey: MIRGEMDZGFILQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.302657
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4366164
• LogD (pH = 7.4): 1.4366164
• Log P: 1.4366165
• 摩尔折射率: 114.5442 cm^3
• 极化性: 44.326088 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.01
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4