(3S,4S)-3-hydroxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 500956
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3c(nc[nH]3)C)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C11H14N4O3S/c1-7-10(14-6-13-7)11-12-2-3-15(11)8-4-19(17,18)5-9(8)16/h2-3,6,8-9,16H,4-5H2,1H3,(H,13,14)/t8-,9-/m1/s1
• InChIKey: SHURPXGSZWCZCS-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.162382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.387055
• LogD (pH = 7.4): -1.8873779
• Log P: -1.8740877
• 摩尔折射率: 77.6694 cm^3
• 极化性: 27.494379 Å^3
• 极化表面积: 100.87 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: -1.18
• LOG S: -1.56
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 2