(3S,4S)-3-hydroxy-4-[(2-methylquinolin-4-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 386235
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: S1(=O)(=O)C[C@@H](Nc2c3c(nc(c2)C)cccc3)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C14H16N2O3S/c1-9-6-12(10-4-2-3-5-11(10)15-9)16-13-7-20(18,19)8-14(13)17/h2-6,13-14,17H,7-8H2,1H3,(H,15,16)/t13-,14-/m1/s1
• InChIKey: LYFJVTHQFPVNNM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[(2-methylquinolin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[(2-methylquinolin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(2-methyl-4-quinolinyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.577778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9684489
• LogD (pH = 7.4): -1.4318292
• Log P: -0.1751623
• 摩尔折射率: 75.9991 cm^3
• 极化性: 31.265034 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.49
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2