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

• ChemBase编号: 322541
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC
• InChI: InChI=1S/C25H33N3O6/c1-3-34-24(32)27-14-12-26(13-15-27)21(29)16-25(19-10-6-7-11-20(19)33-2)17-22(30)28(23(25)31)18-8-4-5-9-18/h6-7,10-11,18H,3-5,8-9,12-17H2,1-2H3
• InChIKey: HXZRHRVOBGUBGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.474889
• LogD (pH = 7.4): 1.474889
• Log P: 1.474889
• 摩尔折射率: 123.8005 cm^3
• 极化性: 48.267536 Å^3
• 极化表面积: 96.46 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: -5.46
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 4