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

• ChemBase编号: 414652
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C27H30N2O6/c1-2-28(17-21-9-6-12-33-21)24(30)14-27(20-7-4-3-5-8-20)15-25(31)29(26(27)32)16-19-10-11-22-23(13-19)35-18-34-22/h3-5,7-8,10-11,13,21H,2,6,9,12,14-18H2,1H3
• InChIKey: VUHHXVWYZZUJJO-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-ethyl-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.566658
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.350849
• LogD (pH = 7.4): 2.3508492
• Log P: 2.3508492
• 摩尔折射率: 127.6134 cm^3
• 极化性: 49.918137 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.67
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7