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

• ChemBase编号: 765966
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C17H20N2O6/c1-23-11-2-4-12(5-3-11)24-10-16-18-13(9-25-16)17(22)19-7-6-14(20)15(21)8-19/h2-5,9,14-15,20-21H,6-8,10H2,1H3/t14-,15-/m0/s1
• InChIKey: LIIHAEJVENURST-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-({2-[(4-methoxyphenoxy)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): -0.2909581
• LogD (pH = 7.4): -0.29095834
• Log P: -0.2909581
• 摩尔折射率: 86.9546 cm^3
• 极化性: 33.625214 Å^3
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.72
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 5