(3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 713948
• 分子式: C16H17FN2O5
• 平均质量: 336.3149832
• 单一同位素质量: 336.11214987
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C16H17FN2O5/c17-10-2-1-3-11(6-10)23-9-15-18-12(8-24-15)16(22)19-5-4-13(20)14(21)7-19/h1-3,6,8,13-14,20-21H,4-5,7,9H2/t13-,14-/m0/s1
• InChIKey: HFMDZVXUZIVCIM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-({2-[(3-fluorophenoxy)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.009415098
• LogD (pH = 7.4): 0.009414857
• Log P: 0.009415104
• 摩尔折射率: 80.7078 cm^3
• 极化性: 30.84981 Å^3
• 极化表面积: 96.03 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: 6
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.75
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4