(3S,4S)-3-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 539236
• 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(c2c(ccc(c2)C)C)n[nH]c1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C17H23N3O3S/c1-11-4-5-12(2)14(6-11)17-13(7-18-19-17)8-20(3)15-9-24(22,23)10-16(15)21/h4-7,15-16,21H,8-10H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
• InChIKey: PZBOEQCFGYPLHM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48404044
• LogD (pH = 7.4): 1.333476
• Log P: 1.368534
• 摩尔折射率: 94.3692 cm^3
• 极化性: 38.24509 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.39
• LOG S: -1.93
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4