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

• ChemBase编号: 557542
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(C(=O)OC)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O6/c1-32-19-11-7-8-17(14-19)25(16-22(29)27(24(25)31)18-9-3-4-10-18)15-21(28)26-13-6-5-12-20(26)23(30)33-2/h7-8,11,14,18,20H,3-6,9-10,12-13,15-16H2,1-2H3
• InChIKey: WEOUHVDAJLFCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.575096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1109757
• LogD (pH = 7.4): 2.1109757
• Log P: 2.1109757
• 摩尔折射率: 119.848 cm^3
• 极化性: 47.114986 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.56
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5