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

• ChemBase编号: 852332
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O4S/c1-24(17-13-29(26,27)14-18(17)25)12-19-22-21(23-28-19)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20,25H,12-14H2,1H3/t17-,18-/m1/s1
• InChIKey: XQXWQGKFISEMTK-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.045659
• 摩尔折射率: 109.7941 cm^3
• 极化性: 43.035633 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.713115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.011847
• LogD (pH = 7.4): 2.0452163

Provided by Chembridge

• Log P: 1.42
• LOG S: -2.08
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1