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

• ChemBase编号: 373373
• 分子式: C14H16ClN3O4S
• 平均质量: 357.81254
• 单一同位素质量: 357.05500469
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)c1ccc(cc1)Cl)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H16ClN3O4S/c1-18(11-7-23(20,21)8-12(11)19)6-13-16-14(17-22-13)9-2-4-10(15)5-3-9/h2-5,11-12,19H,6-8H2,1H3/t11-,12-/m1/s1
• InChIKey: YSOMQBPWRAZKQJ-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86276174
• LogD (pH = 7.4): 0.95199525
• Log P: 0.9532604
• 摩尔折射率: 95.9942 cm^3
• 极化性: 34.33386 Å^3
• 极化表面积: 96.53 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.8
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4