(3S,4S)-3-hydroxy-4-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 520890
• 分子式: C17H17N3O3S2
• 平均质量: 375.46518
• 单一同位素质量: 375.07113342
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3sc(nc3)c3c(C)cccc3)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H17N3O3S2/c1-11-4-2-3-5-12(11)17-19-8-15(24-17)16-18-6-7-20(16)13-9-25(22,23)10-14(13)21/h2-8,13-14,21H,9-10H2,1H3/t13-,14-/m1/s1
• InChIKey: JCUGQUIRUSDBON-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2193006
• LogD (pH = 7.4): 1.3840237
• Log P: 1.3867016
• 摩尔折射率: 115.3809 cm^3
• 极化性: 38.691425 Å^3
• 极化表面积: 85.08 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3