(3S,4S)-3-hydroxy-4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 454578
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3nc4c(s3)CCCC4)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H17N3O3S2/c18-11-8-22(19,20)7-10(11)17-6-5-15-13(17)14-16-9-3-1-2-4-12(9)21-14/h5-6,10-11,18H,1-4,7-8H2/t10-,11-/m1/s1
• InChIKey: RKSZHSHXPIJOQQ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.5433855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64770526
• LogD (pH = 7.4): 0.68742263
• Log P: 0.6879583
• 摩尔折射率: 102.4159 cm^3
• 极化性: 32.55732 Å^3
• 极化表面积: 85.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.78
• 极化表面积: 85.08 Å^2