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

• ChemBase编号: 683112
• 分子式: C21H25ClN2O5
• 平均质量: 420.8866
• 单一同位素质量: 420.14519959
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(C(=O)OCC)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O5/c1-3-29-19(27)16-10-6-7-11-24(16)18(26)13-21(12-17(25)23(2)20(21)28)14-8-4-5-9-15(14)22/h4-5,8-9,16H,3,6-7,10-13H2,1-2H3
• InChIKey: QLNULPUBBGWOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.589417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8747978
• LogD (pH = 7.4): 1.8747979
• Log P: 1.8747979
• 摩尔折射率: 106.525 cm^3
• 极化性: 41.709724 Å^3
• 极化表面积: 83.99 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: 3.09
• LOG S: -4.2
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4