3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 579149
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H19FN2O4/c1-17(2)15(22)20(16(23)24-17)10-14(21)19-8-7-11(9-19)12-5-3-4-6-13(12)18/h3-6,11H,7-10H2,1-2H3
• InChIKey: GAJFZSVHORJJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.08496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6698153
• LogD (pH = 7.4): 1.6698153
• Log P: 1.6698153
• 摩尔折射率: 83.2244 cm^3
• 极化性: 32.09032 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.53
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3