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

• ChemBase编号: 418428
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(C(=O)OC)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H30N2O5/c1-19-8-6-7-11-22(19)27(16-23(30)28-14-12-21(13-15-28)25(32)34-2)17-24(31)29(26(27)33)18-20-9-4-3-5-10-20/h3-11,21H,12-18H2,1-2H3
• InChIKey: KREUSPVZSKRUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• 别名: methyl 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): 2.6846445
• LogD (pH = 7.4): 2.6846447
• Log P: 2.6846447
• 摩尔折射率: 127.0354 cm^3
• 极化性: 49.27281 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: 2.6
• LOG S: -5.13
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6