methyl 1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 338771
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(=O)OC)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H28N2O5/c1-27-22(29)16-26(25(27)32,17-23(30)28-14-12-20(13-15-28)24(31)33-2)21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3
• InChIKey: IYJLIDQVHOLRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• 别名: methyl 1-{[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0939753
• LogD (pH = 7.4): 2.0939755
• Log P: 2.0939755
• 摩尔折射率: 122.5178 cm^3
• 极化性: 48.844448 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.71
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5