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

• ChemBase编号: 562244
• 分子式: C12H19N3O3S2
• 平均质量: 317.42756
• 单一同位素质量: 317.08678348
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C12H19N3O3S2/c1-3-19-12-13-4-9(5-14-12)6-15(2)10-7-20(17,18)8-11(10)16/h4-5,10-11,16H,3,6-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: OWAOQCWLCWXPKT-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6382856
• LogD (pH = 7.4): -0.36395186
• Log P: -0.35904568
• 摩尔折射率: 80.0022 cm^3
• 极化性: 31.989128 Å^3
• 极化表面积: 83.39 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: 0.07
• LOG S: -0.57
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5