ethyl 2-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamido}acetate

• ChemBase编号: 453305
• 分子式: C25H26N2O7
• 平均质量: 466.48314
• 单一同位素质量: 466.17400118
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(=O)OCC)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C25H26N2O7/c1-3-32-23(30)15-26(2)21(28)12-25(18-7-5-4-6-8-18)13-22(29)27(24(25)31)14-17-9-10-19-20(11-17)34-16-33-19/h4-11H,3,12-16H2,1-2H3
• InChIKey: BEDZGJBRVBZNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamido}acetate
• IUPAC传统名: ethyl 2-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamido}acetate
• 别名: ethyl N-{[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5561373
• LogD (pH = 7.4): 1.5561373
• Log P: 1.5561373
• 摩尔折射率: 120.2124 cm^3
• 极化性: 47.076298 Å^3
• 极化表面积: 102.45 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.08
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 7