3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 508002
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C2CC(C1)CC2)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)(CC(=O)N1CC2CC1CC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O3/c1-26-22(28)14-25(24(26)30,15-23(29)27-16-17-7-12-21(27)13-17)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-6,8-11,17,21H,7,12-16H2,1H3
• InChIKey: FYSZRSWEJZHWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-(4-biphenylyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637486
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6765437
• LogD (pH = 7.4): 2.676544
• Log P: 2.676544
• 摩尔折射率: 113.919 cm^3
• 极化性: 45.517483 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4