3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 509694
• 分子式: C17H19FN2O3S
• 平均质量: 350.4077632
• 单一同位素质量: 350.1100417
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCSCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCSCC1)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C17H19FN2O3S/c1-19-14(21)10-17(16(19)23,12-4-2-3-5-13(12)18)11-15(22)20-6-8-24-9-7-20/h2-5H,6-11H2,1H3
• InChIKey: SLHICMVXGXLCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7316061
• LogD (pH = 7.4): 0.7316062
• Log P: 0.7316062
• 摩尔折射率: 89.8071 cm^3
• 极化性: 34.414646 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3