(3S,4S)-3-hydroxy-4-[methyl({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 379827
• 分子式: C15H15F3N4O3S
• 平均质量: 388.3648096
• 单一同位素质量: 388.08169602
• SMILES: S1(=O)(=O)C[C@@H](N(c2nc(c3ccc(C(F)(F)F)cc3)cnn2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(c1nncc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N4O3S/c1-22(12-7-26(24,25)8-13(12)23)14-20-11(6-19-21-14)9-2-4-10(5-3-9)15(16,17)18/h2-6,12-13,23H,7-8H2,1H3/t12-,13-/m1/s1
• InChIKey: FGCWFNLNNRIUJG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[methyl({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[methyl({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-(methyl{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.567571
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8574067
• LogD (pH = 7.4): 0.85750693
• Log P: 0.8575085
• 摩尔折射率: 88.9326 cm^3
• 极化性: 34.23379 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3