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

• ChemBase ID: 752141
• Molecular Formular: C10H14N4O3S2
• Molecular Mass: 302.37316
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0698562
• LogD (pH = 7.4): -1.0694733
• Log P: -1.0694681
• Molar Refractivity: 81.7273 cm^3
• Polarizability: 28.025774 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -0.95
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2