1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 377565
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)CC)CCC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C28H30N2O6/c1-2-22(31)20-7-6-12-29(17-20)25(32)14-28(21-8-4-3-5-9-21)15-26(33)30(27(28)34)16-19-10-11-23-24(13-19)36-18-35-23/h3-5,8-11,13,20H,2,6-7,12,14-18H2,1H3
• InChIKey: JOENZNRUZLDGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530834
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8346314
• LogD (pH = 7.4): 2.8346314
• Log P: 2.8346314
• 摩尔折射率: 131.016 cm^3
• 极化性: 51.139973 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 6