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

• ChemBase编号: 338661
• 分子式: C14H15N5O4S2
• 平均质量: 381.43
• 单一同位素质量: 381.05654599
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3oc(Sc4n(cnn4)C)cc3)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H15N5O4S2/c1-18-8-16-17-14(18)24-12-3-2-11(23-12)13-15-4-5-19(13)9-6-25(21,22)7-10(9)20/h2-5,8-10,20H,6-7H2,1H3/t9-,10-/m1/s1
• InChIKey: POYBUYIDJOXCTP-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7165723
• LogD (pH = 7.4): -0.64077395
• Log P: -0.63969743
• 摩尔折射率: 102.1149 cm^3
• 极化性: 36.2208 Å^3
• 极化表面积: 116.04 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: 7
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.38
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 4