(3R,4S)-4-[methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]oxolan-3-ol

• ChemBase编号: 558981
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C13H18N4O3S/c1-16(10-6-19-7-11(10)18)5-9-3-4-12(20-9)21-13-15-14-8-17(13)2/h3-4,8,10-11,18H,5-7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: QLFCXQBGNYRCPS-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-[methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4700875
• LogD (pH = 7.4): 0.054914948
• Log P: 0.29286575
• 摩尔折射率: 81.1772 cm^3
• 极化性: 30.783308 Å^3
• 极化表面积: 76.55 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: 0.6
• LOG S: -0.97
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5