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

• ChemBase编号: 404770
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(C(=O)OCC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC
• InChI: InChI=1S/C26H34N2O6/c1-3-34-24(31)20-13-8-9-15-27(20)22(29)16-26(19-12-6-7-14-21(19)33-2)17-23(30)28(25(26)32)18-10-4-5-11-18/h6-7,12,14,18,20H,3-5,8-11,13,15-17H2,1-2H3
• InChIKey: RJPJKRBIPJHUMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493368
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4677837
• LogD (pH = 7.4): 2.467784
• Log P: 2.467784
• 摩尔折射率: 124.5966 cm^3
• 极化性: 48.94916 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.07
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5