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

• ChemBase编号: 327815
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(C(=O)OCC)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C28H32N2O5/c1-3-35-26(33)22-13-15-29(16-14-22)24(31)17-28(23-12-8-7-9-20(23)2)18-25(32)30(27(28)34)19-21-10-5-4-6-11-21/h4-12,22H,3,13-19H2,1-2H3
• InChIKey: FVCLHFRTGNURGU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.0414524
• LogD (pH = 7.4): 3.0414526
• Log P: 3.0414526
• 摩尔折射率: 131.784 cm^3
• 极化性: 51.11144 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.7
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6