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

• ChemBase编号: 504698
• 分子式: C26H32ClN3O4
• 平均质量: 486.00298
• 单一同位素质量: 485.2081342
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)N(CC1)C1CCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C26H32ClN3O4/c27-21-12-6-5-11-20(21)26(16-23(32)30(25(26)34)19-9-3-4-10-19)15-22(31)28-13-14-29(24(33)17-28)18-7-1-2-8-18/h5-6,11-12,18-19H,1-4,7-10,13-17H2
• InChIKey: KSINNCMFQPDHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.478718
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4880617
• LogD (pH = 7.4): 2.4880617
• Log P: 2.4880617
• 摩尔折射率: 127.593 cm^3
• 极化性: 49.863125 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.06
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5