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

• ChemBase编号: 318450
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(C(=O)OC)CC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-35-26(33)21-13-15-29(16-14-21)24(31)17-28(18-25(32)30(27(28)34)23-11-12-23)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-10,21,23H,11-18H2,1H3
• InChIKey: CWUYPMXOSYFAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.55954
• LogD (pH = 7.4): 2.55954
• Log P: 2.55954
• 摩尔折射率: 129.729 cm^3
• 极化性: 51.79895 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: 2.38
• LOG S: -6.29
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6