(3S,4S)-3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 752141
• 分子式: C10H14N4O3S2
• 平均质量: 302.37316
• 单一同位素质量: 302.05073233
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H14N4O3S2/c1-5-8-9(14(2)13-5)12-10(18-8)11-6-3-19(16,17)4-7(6)15/h6-7,15H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m1/s1
• InChIKey: CAHATESWPRDNMV-RNFRBKRXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.518379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0698562
• LogD (pH = 7.4): -1.0694733
• Log P: -1.0694681
• 摩尔折射率: 81.7273 cm^3
• 极化性: 28.025774 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -0.95
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 2