(1R,3S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

• ChemBase编号: 280863
• 分子式: C12H16F3NO4
• 平均质量: 295.2549496
• 单一同位素质量: 295.10314266
• SMILES: [C@@H]1([C@@H]2N(C(=O)OC(C)(C)C)[C@@H](C[C@H]12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)[C@@H]2C(F)(F)F
• InChI: InChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-6(9(17)18)4-5-7(8(5)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6+,7-,8-/m1/s1
• InChIKey: AYEFRRLUMIYRFX-ULAWRXDQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• IUPAC传统名: (1R,3S,5R,6R)-2-(tert-butoxycarbonyl)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• 别名: (1R,3S,5R,6R)-2-(tert-butoxycarbonyl)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

登记号

• MDL号: MFCD09971719
• PubChem SID: 180666394
• PubChem CID: 25324654

理论计算性质

• Acid pKa: 3.8692727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.079019085
• LogD (pH = 7.4): -1.5438374
• Log P: 1.7150595
• 摩尔折射率: 60.7221 cm^3
• 极化性: 23.475138 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.417

产品相关信息

• 纯度: 95%