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

• ChemBase编号: 551854
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3cnc(nc3)SCCC)ncc2)[C@@H](C1)O
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C14H18N4O3S2/c1-2-5-22-14-16-6-10(7-17-14)13-15-3-4-18(13)11-8-23(20,21)9-12(11)19/h3-4,6-7,11-12,19H,2,5,8-9H2,1H3/t11-,12-/m1/s1
• InChIKey: HXYDJLBPEFAWSK-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0019880524
• LogD (pH = 7.4): 0.34434706
• Log P: 0.35205624
• 摩尔折射率: 98.9366 cm^3
• 极化性: 35.706997 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 5