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

• ChemBase编号: 792972
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(C(=O)OCC)CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O5/c1-3-34-25(32)22-11-7-8-16-29(22)24(31)18-27(17-23(30)28(2)26(27)33)21-14-12-20(13-15-21)19-9-5-4-6-10-19/h4-6,9-10,12-15,22H,3,7-8,11,16-18H2,1-2H3
• InChIKey: RLPYHUYIUWPUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9179785
• LogD (pH = 7.4): 2.9179785
• Log P: 2.9179785
• 摩尔折射率: 126.8564 cm^3
• 极化性: 50.685646 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: 4.26
• LOG S: -6.01
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5