ethyl 4-{2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 341751
• 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)C1CCCC1)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H30ClN3O5/c1-2-33-23(32)27-13-11-26(12-14-27)20(29)15-24(18-9-5-6-10-19(18)25)16-21(30)28(22(24)31)17-7-3-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3
• InChIKey: PXINAQHTIDPQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.236605
• LogD (pH = 7.4): 2.236605
• Log P: 2.236605
• 摩尔折射率: 122.1421 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: 6
• 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: -5.96
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4