3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 834822
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C2CC(C1)CCC2)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1ccccc1C)C
• InChI: InChI=1S/C24H33N3O3/c1-17-7-4-5-10-20(17)24(14-21(28)26(23(24)30)12-11-25(2)3)15-22(29)27-16-18-8-6-9-19(27)13-18/h4-5,7,10,18-19H,6,8-9,11-16H2,1-3H3
• InChIKey: ITDOEZOJMAIDJO-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-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.588346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88942134
• LogD (pH = 7.4): 0.8574351
• Log P: 2.0059533
• 摩尔折射率: 116.4441 cm^3
• 极化性: 45.22856 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.06
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5