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

• ChemBase编号: 476227
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C2CC(C1)CCC2)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1ccccc1F
• InChI: InChI=1S/C22H27FN2O4/c1-29-10-9-24-19(26)12-22(21(24)28,17-7-2-3-8-18(17)23)13-20(27)25-14-15-5-4-6-16(25)11-15/h2-3,7-8,15-16H,4-6,9-14H2,1H3
• InChIKey: YEVQIXKQHXLNDK-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)-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.49333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5696132
• LogD (pH = 7.4): 1.5696137
• Log P: 1.5696137
• 摩尔折射率: 104.6437 cm^3
• 极化性: 40.515526 Å^3
• 极化表面积: 66.92 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: 2.02
• LOG S: -3.7
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5