3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 729574
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CCC2)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccc2c(c1)OCO2)(CC(=O)N1CC2CC1CCC2)c1ccccc1
• InChI: InChI=1S/C27H28N2O5/c30-24(28-15-18-5-4-8-21(28)11-18)13-27(20-6-2-1-3-7-20)14-25(31)29(26(27)32)16-19-9-10-22-23(12-19)34-17-33-22/h1-3,6-7,9-10,12,18,21H,4-5,8,11,13-17H2
• InChIKey: WAHGDIGWHOUWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8215935
• LogD (pH = 7.4): 2.8215938
• Log P: 2.8215938
• 摩尔折射率: 123.7633 cm^3
• 极化性: 48.48377 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.14
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5