(3S,4S)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 485646
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O5S/c1-10-19-12-6-11(2-3-16(12)27-10)25-9-17-20-13(8-26-17)18(24)21-5-4-14(22)15(23)7-21/h2-3,6,8,14-15,22-23H,4-5,7,9H2,1H3/t14-,15-/m0/s1
• InChIKey: JBATUVFFEFGTCA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12683494
• LogD (pH = 7.4): 0.12996355
• Log P: 0.13000385
• 摩尔折射率: 96.0028 cm^3
• 极化性: 38.121326 Å^3
• 极化表面积: 108.92 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: 2
• Log P: -1.33
• LOG S: -2.21
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 4