(2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide

• ChemBase编号: 5532
• 分子式: C8H15NO4
• 平均质量: 189.209
• 单一同位素质量: 189.10010797
• SMILES: N(O)C(=O)[C@H]([C@@H](CC(C)C)C=O)O
• Canonical SMILES: O=C[C@@H]([C@@H](C(=O)NO)O)CC(C)C
• InChI: InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1
• InChIKey: YVDHZNIQWHUORH-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide
• IUPAC传统名: (2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide
• 别名: 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE

登记号

• PubChem SID: 160968960; 99444371
• PubChem CID: 5288561

理论计算性质

JChem

• Acid pKa: 8.611424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.36357358
• LogD (pH = 7.4): -0.38901356
• Log P: -0.36323932
• 摩尔折射率: 45.8617 cm^3
• 极化性: 18.09711 Å^3
• 极化表面积: 86.63 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: -0.18
• LOG S: -0.65
• 溶解度: 4.19e+01 g/l

详细说明

DrugBank - DB07900

Drug information: experimental