ethyl 2-{2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methylacetamido}acetate

• ChemBase编号: 435624
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(=O)OCC)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CCOC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H28N2O5/c1-3-33-24(31)17-27(2)22(29)15-26(16-23(30)28(25(26)32)21-13-14-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,21H,3,13-17H2,1-2H3
• InChIKey: CNZSYAYDUGBRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methylacetamido}acetate
• IUPAC传统名: ethyl 2-{2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methylacetamido}acetate
• 别名: ethyl N-{[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3212206
• LogD (pH = 7.4): 2.3212206
• Log P: 2.3212206
• 摩尔折射率: 122.1803 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.69
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7