(2R)-1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 218503
• 分子式: C12H15NO6
• 平均质量: 269.2506
• 单一同位素质量: 269.08993721
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1[C@@H](C(=O)O)CCC1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCC[C@@H]1C(=O)O)O
• InChI: InChI=1S/C12H15NO6/c14-6-7-4-9(15)11(16)10(19-7)5-13-3-1-2-8(13)12(17)18/h4,8,14,16H,1-3,5-6H2,(H,17,18)/t8-/m1/s1
• InChIKey: SYPOYNVHJQRYTA-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164274413
• PubChem CID: 16408463

理论计算性质

• Acid pKa: 2.8507688
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6130602
• LogD (pH = 7.4): -3.7711387
• Log P: -2.4794757
• 摩尔折射率: 67.7262 cm^3
• 极化性: 25.097544 Å^3
• 极化表面积: 107.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds