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

• ChemBase编号: 482964
• 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)N1C(C(=O)OC)CCCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-35-26(33)23-9-5-6-16-29(23)24(31)17-28(18-25(32)30(27(28)34)22-14-15-22)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13,22-23H,5-6,9,14-18H2,1H3
• InChIKey: UXIZOTDNLJDQOM-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-2-carboxylate
• IUPAC传统名: methyl 1-{2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.578093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.026735
• LogD (pH = 7.4): 3.026735
• Log P: 3.026735
• 摩尔折射率: 129.319 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: 4.0
• LOG S: -5.76
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6