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

• ChemBase编号: 450951
• 分子式: C25H31ClN2O5
• 平均质量: 474.97704
• 单一同位素质量: 474.19214978
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)OCC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O5/c1-2-33-23(31)17-8-7-13-27(16-17)21(29)14-25(19-11-5-6-12-20(19)26)15-22(30)28(24(25)32)18-9-3-4-10-18/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3
• InChIKey: QFMQJGRHRGHEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.918212
• LogD (pH = 7.4): 2.9182122
• Log P: 2.9182122
• 摩尔折射率: 123.1942 cm^3
• 极化性: 48.31894 Å^3
• 极化表面积: 83.99 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: 4.02
• LOG S: -6.18
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5