(2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide

• ChemBase编号: 3452
• 分子式: C12H11F3N2O2
• 平均质量: 272.2231496
• 单一同位素质量: 272.07726226
• SMILES: c1cc(ccc1NC(=O)[C@H](C#N)[C@H](O)C)C(F)(F)F
• Canonical SMILES: C[C@H]([C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)C#N)O
• InChI: InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1
• InChIKey: YODXEQNROKSLLQ-GMSGAONNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide
• IUPAC传统名: (2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide
• 别名: Antiproliferative Agent A771726

登记号

• PubChem SID: 160966891; 46506089
• PubChem CID: 17753809

理论计算性质

JChem

• Acid pKa: 12.020008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.717772
• LogD (pH = 7.4): 1.7177619
• Log P: 1.7177721
• 摩尔折射率: 62.9861 cm^3
• 极化性: 22.480118 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.01
• LOG S: -3.7
• 溶解度: 5.40e-02 g/l

详细说明

DrugBank - DB03805

Drug information: experimental