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

• ChemBase编号: 638669
• 分子式: C10H16N2O4S
• 平均质量: 260.31004
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9139471
• LogD (pH = 7.4): -1.8500197
• Log P: -1.8491405
• 摩尔折射率: 60.4631 cm^3
• 极化性: 24.833155 Å^3
• 极化表面积: 83.64 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: 6
• 质子供体: 1
• Log P: -1.65
• LOG S: 0.58
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3