(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

• ChemBase编号: 5589
• 分子式: C12H19NO6
• 平均质量: 273.28236
• 单一同位素质量: 273.12123733
• SMILES: C(=O)(C1=C[C@@H]([C@H]([C@H](OCC(C)C)O1)NC(=O)C)O)O
• Canonical SMILES: CC(CO[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)C
• InChI: InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
• InChIKey: QDVFOADQCFRSSP-MKPLZMMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
• IUPAC传统名: (4S,5R,6R)-5-acetamido-4-hydroxy-6-(2-methylpropoxy)-5,6-dihydro-4H-pyran-2-carboxylic acid
• 别名: 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID

登记号

• PubChem SID: 160969017; 99444431
• PubChem CID: 46937111

理论计算性质

JChem

• Acid pKa: 3.7634149
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.033741
• LogD (pH = 7.4): -3.5625288
• Log P: -0.27394143
• 摩尔折射率: 65.7485 cm^3
• 极化性: 25.757761 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.45
• LOG S: -1.07
• 溶解度: 2.32e+01 g/l

详细说明

DrugBank - DB07960

Drug information: experimental