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

• ChemBase编号: 349161
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-34-14-13-29-22(31)16-25(24(29)33,19-9-5-6-10-20(19)26)15-21(30)27-11-12-28(23(32)17-27)18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
• InChIKey: HTGPCAGMVGGNSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302629
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3896409
• LogD (pH = 7.4): 1.3896409
• Log P: 1.3896409
• 摩尔折射率: 125.5877 cm^3
• 极化性: 48.716373 Å^3
• 极化表面积: 87.23 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: 3.94
• LOG S: -3.97
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6