(3S,4S)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3,4-diol

• ChemBase编号: 789831
• 分子式: C17H18N2O7
• 平均质量: 362.33402
• 单一同位素质量: 362.11140093
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)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)OCO2
• InChI: InChI=1S/C17H18N2O7/c20-12-3-4-19(6-13(12)21)17(22)11-7-24-16(18-11)8-23-10-1-2-14-15(5-10)26-9-25-14/h1-2,5,7,12-13,20-21H,3-4,6,8-9H2/t12-,13-/m0/s1
• InChIKey: HPOBWWPBOPVBMY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-({2-[(1,3-benzodioxol-5-yloxy)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: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5100534
• LogD (pH = 7.4): -0.51005363
• Log P: -0.51005334
• 摩尔折射率: 86.2583 cm^3
• 极化性: 33.652332 Å^3
• 极化表面积: 114.49 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: 8
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.73
• 极化表面积: 114.49 Å^2
• 可自由旋转的化学键: 4