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

• ChemBase编号: 360397
• 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)N1CC(C(=O)OCC)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O5/c1-3-34-25(32)21-10-7-15-29(18-21)24(31)17-27(16-23(30)28(2)26(27)33)22-13-11-20(12-14-22)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,3,7,10,15-18H2,1-2H3
• InChIKey: PLENTYKIXZTYAA-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-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-3-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): 2.606691
• LogD (pH = 7.4): 2.606691
• Log P: 2.606691
• 摩尔折射率: 127.1124 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: 3.81
• LOG S: -6.28
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5