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

• ChemBase编号: 821852
• 分子式: C12H20N2O3S2
• 平均质量: 304.4288
• 单一同位素质量: 304.09153451
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(cs1)C(C)C)C
• Canonical SMILES: CC(c1csc(n1)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C)C
• InChI: InChI=1S/C12H20N2O3S2/c1-8(2)9-5-18-12(13-9)4-14(3)10-6-19(16,17)7-11(10)15/h5,8,10-11,15H,4,6-7H2,1-3H3/t10-,11-/m1/s1
• InChIKey: ISTBTKYKWYBARV-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.005247839
• LogD (pH = 7.4): 0.10977332
• Log P: 0.11128304
• 摩尔折射率: 74.1635 cm^3
• 极化性: 30.26096 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.9
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4