4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121452
• 分子式: C16H12F3NO4
• 平均质量: 339.2659896
• 单一同位素质量: 339.07184253
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)c1cccc(c1)C(F)(F)F)O2
• InChI: InChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(6-8)20-7-15-5-4-10(24-15)11(14(22)23)12(15)13(20)21/h1-6,10-12H,7H2,(H,22,23)
• InChIKey: LAAHNNVDJMNWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (6R,7S,7aR)-1-oxo-2-(3-(trifluoromethyl)phenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162215805
• PubChem CID: 663482

理论计算性质

• Acid pKa: 4.026122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20691697
• LogD (pH = 7.4): -1.4525597
• Log P: 1.6913359
• 摩尔折射率: 75.7028 cm^3
• 极化性: 28.221416 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true