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

• ChemBase编号: 432252
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H31N3O5/c1-3-35-26(34)29-15-13-28(14-16-29)23(31)17-27(22-12-8-7-9-20(22)2)18-24(32)30(25(27)33)19-21-10-5-4-6-11-21/h4-12H,3,13-19H2,1-2H3
• InChIKey: IYGITLFCPCEKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.515753
• LogD (pH = 7.4): 2.515753
• Log P: 2.515753
• 摩尔折射率: 130.5779 cm^3
• 极化性: 50.41761 Å^3
• 极化表面积: 87.23 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: -5.45
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5