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

• ChemBase编号: 388709
• 分子式: C25H31FN2O5
• 平均质量: 458.5224432
• 单一同位素质量: 458.22170032
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)OCC)CC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C25H31FN2O5/c1-2-33-23(31)17-11-13-27(14-12-17)21(29)15-25(19-9-5-6-10-20(19)26)16-22(30)28(24(25)32)18-7-3-4-8-18/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3
• InChIKey: IIWREGJDOXDZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3009617
• LogD (pH = 7.4): 2.300962
• Log P: 2.300962
• 摩尔折射率: 118.7598 cm^3
• 极化性: 46.127903 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: 2.29
• LOG S: -5.86
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5