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

• ChemBase编号: 384488
• 分子式: C24H30ClN3O5
• 平均质量: 475.9651
• 单一同位素质量: 475.18739876
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(CC1)C1CCCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H30ClN3O5/c1-33-13-12-28-21(30)15-24(23(28)32,18-8-4-5-9-19(18)25)14-20(29)26-10-11-27(22(31)16-26)17-6-2-3-7-17/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3
• InChIKey: QDPQVMUICFYLIY-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-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-[2-(4-cyclopentyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.48763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0863844
• LogD (pH = 7.4): 1.0863844
• Log P: 1.0863844
• 摩尔折射率: 122.2233 cm^3
• 极化性: 47.64173 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: 3.33
• LOG S: -3.33
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6