[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid

• ChemBase编号: 6044
• 分子式: C7H15O4P
• 平均质量: 194.165361
• 单一同位素质量: 194.07079559
• SMILES: CC[C@H](O)[C@@H](C)C(=O)CP(=O)O
• Canonical SMILES: C[C@@H](C(=O)CP(=O)O)[C@H](CC)O
• InChI: InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: UXHVQAJQXZWLAW-RITPCOANSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid
• IUPAC传统名: (3R,4S)-4-hydroxy-3-methyl-2-oxohexylphosphinic acid
• 别名: [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID

登记号

• PubChem SID: 99444902; 160969469
• PubChem CID: 52940551; 46937150

理论计算性质

JChem

• Acid pKa: 2.0869215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3685138
• LogD (pH = 7.4): -2.3977146
• Log P: -0.1343
• 摩尔折射率: 45.2588 cm^3
• 极化性: 18.167952 Å^3
• 极化表面积: 74.6 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: -0.34
• LOG S: -0.68
• 溶解度: 4.05e+01 g/l

详细说明

DrugBank - DB08431

Drug information: experimental