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

• ChemBase编号: 341024
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C2CC(C1)CCC2)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1cccc(c1)F)C
• InChI: InChI=1S/C23H30FN3O3/c1-25(2)9-10-26-20(28)13-23(22(26)30,17-6-4-7-18(24)12-17)14-21(29)27-15-16-5-3-8-19(27)11-16/h4,6-7,12,16,19H,3,5,8-11,13-15H2,1-2H3
• InChIKey: KNEPDFRREBJKDX-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-(3-fluorophenyl)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-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2601408
• LogD (pH = 7.4): 0.48671564
• Log P: 1.6352338
• 摩尔折射率: 111.6193 cm^3
• 极化性: 43.15249 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: 2.35
• LOG S: -3.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5