(3S,4S)-3-hydroxy-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 638669
• Molecular Formular: C10H16N2O4S
• Molecular Mass: 260.31004
• Monoisotopic Mass: 260.083078
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(oc1)C)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1coc(n1)C)C
• InChI: InChI=1S/C10H16N2O4S/c1-7-11-8(4-16-7)3-12(2)9-5-17(14,15)6-10(9)13/h4,9-10,13H,3,5-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: WXPQCKGEVBQTNB-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9139471
• LogD (pH = 7.4): -1.8500197
• Log P: -1.8491405
• Molar Refractivity: 60.4631 cm^3
• Polarizability: 24.833155 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.65
• LOG S: 0.58
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 3