methyl (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

• ChemBase编号: 158928
• 分子式: C18H24N2O11
• 平均质量: 444.38996
• 单一同位素质量: 444.1380096
• SMILES: c1c(ccc(c1)O[C@@]1(C[C@H]([C@H]([C@@H](O1)[C@H](O)[C@@H](CO)O)NC(=O)C)O)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@@](C[C@H]([C@H]1NC(=O)C)O)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)O)O
• InChI: InChI=1S/C18H24N2O11/c1-9(22)19-14-12(23)7-18(17(26)29-2,31-16(14)15(25)13(24)8-21)30-11-5-3-10(4-6-11)20(27)28/h3-6,12-16,21,23-25H,7-8H2,1-2H3,(H,19,22)/t12-,13+,14+,15+,16+,18+/m0/s1
• InChIKey: LTSBWQNHBHAHAW-DGYIVEFISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• 别名: N-Acetyl-2-O-(4-nitrophenyl)-α-neuraminic Acid Methyl Ester; 5-Acetamino-4-hydroxy-2-(4-nitro-phenoxy)-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic Acid Methyl Ester

登记号

• CAS号: 59694-35-8
• PubChem SID: 162253063
• PubChem CID: 71312741

理论计算性质

• Acid pKa: 12.378693
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -1.1439083
• LogD (pH = 7.4): -1.1439118
• Log P: -1.1439077
• 摩尔折射率: 100.1351 cm^3
• 极化性: 39.788445 Å^3
• 极化表面积: 200.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 159-161°C