(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

• ChemBase编号: 2500
• 分子式: C7H9FO5
• 平均质量: 192.1417632
• 单一同位素质量: 192.04340161
• SMILES: O[C@H]1C[C@](O)(C=C(F)[C@@H]1O)C(=O)O
• Canonical SMILES: O[C@H]1C[C@](O)(C=C([C@@H]1O)F)C(=O)O
• InChI: InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m0/s1
• InChIKey: DGZQZSSRYAJDAX-KZLJYQGOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
• IUPAC传统名: @2-anhydro-3-fluoro-quinic acid
• 别名: 2-Anhydro-3-Fluoro-Quinic Acid

登记号

• PubChem SID: 46507708; 160965950
• PubChem CID: 46936488

理论计算性质

JChem

• Acid pKa: 3.386915
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.9223597
• LogD (pH = 7.4): -5.228468
• Log P: -1.8222786
• 摩尔折射率: 39.3237 cm^3
• 极化性: 15.1364 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.25
• LOG S: -0.24
• 溶解度: 1.09e+02 g/l

详细说明

DrugBank - DB02786

Drug information: experimental