2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 314986
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1ccccc1)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C29H28N2O5/c1-30(15-14-21-8-4-2-5-9-21)26(32)17-29(23-10-6-3-7-11-23)18-27(33)31(28(29)34)19-22-12-13-24-25(16-22)36-20-35-24/h2-13,16H,14-15,17-20H2,1H3
• InChIKey: AONJEXMNXFHWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.566664
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5885863
• LogD (pH = 7.4): 3.5885863
• Log P: 3.5885863
• 摩尔折射率: 133.9777 cm^3
• 极化性: 52.152554 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.35
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8