(3S,4S)-3-({[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 491720
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1c(n2nccc2)cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-7-13(2)14(15(8-12)20-6-4-5-18-20)9-19(3)16-10-24(22,23)11-17(16)21/h4-8,16-17,21H,9-11H2,1-3H3/t16-,17-/m1/s1
• InChIKey: XHPAMAAZAQBHSU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl](methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08549499
• LogD (pH = 7.4): 1.0419142
• Log P: 1.1170928
• 摩尔折射率: 94.2793 cm^3
• 极化性: 37.573452 Å^3
• 极化表面积: 75.43 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.27
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4