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

• ChemBase编号: 366653
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(C(=O)OCC)CCCC1)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C26H34N2O5/c1-3-33-24(31)21-14-8-9-15-27(21)22(29)16-26(20-13-7-4-10-18(20)2)17-23(30)28(25(26)32)19-11-5-6-12-19/h4,7,10,13,19,21H,3,5-6,8-9,11-12,14-17H2,1-2H3
• InChIKey: FDHKANPVPAZWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569578
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1388764
• LogD (pH = 7.4): 3.1388764
• Log P: 3.1388764
• 摩尔折射率: 123.1746 cm^3
• 极化性: 48.17358 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: 4.21
• LOG S: -4.82
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5