(2R,3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid

• ChemBase编号: 170656
• 分子式: C10H17NO5
• 平均质量: 231.24568
• 单一同位素质量: 231.11067265
• SMILES: C1(=O)[C@@H]([C@@H]([C@](N1)([C@H](O)C(C)C)C(=O)O)O)C
• Canonical SMILES: CC([C@H]([C@]1(NC(=O)[C@@H]([C@@H]1O)C)C(=O)O)O)C
• InChI: InChI=1S/C10H17NO5/c1-4(2)6(12)10(9(15)16)7(13)5(3)8(14)11-10/h4-7,12-13H,1-3H3,(H,11,14)(H,15,16)/t5-,6-,7+,10-/m1/s1
• InChIKey: USVJHCXEVSVUEZ-QGOVLLJGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R,3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
• 别名: (3S,4R)-3-Hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline; (3R,4S,5R)-4-Hydroxy-5-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2-pyrrolidinone-5-carboxylic Acid

登记号

• CAS号: 145451-97-4
• PubChem SID: 164226566
• PubChem CID: 40787286

理论计算性质

• Acid pKa: 3.7024214
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3722222
• LogD (pH = 7.4): -3.8803427
• Log P: -0.5757534
• 摩尔折射率: 53.5412 cm^3
• 极化性: 21.552229 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: White Solid
• 熔点: 240°C