methyl (1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride

• ChemBase编号: 281382
• 分子式: C8H11ClF3NO2
• 平均质量: 245.6266496
• 单一同位素质量: 245.04304094
• SMILES: [C@H]1([C@@H]2[C@H]1C[C@H](N2)C(=O)OC)C(F)(F)F.Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]2[C@H](N1)[C@H]2C(F)(F)F.Cl
• InChI: InChI=1S/C8H10F3NO2.ClH/c1-14-7(13)4-2-3-5(6(3)12-4)8(9,10)11;/h3-6,12H,2H2,1H3;1H/t3-,4-,5-,6-;/m0./s1
• InChIKey: ONBRGUPLTWUXFM-DEZHIRTDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride
• IUPAC传统名: methyl (1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride
• 别名: methyl (1S,3S,5S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride

登记号

• MDL号: MFCD19442674
• PubChem SID: 180666913
• PubChem CID: 43811019

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19479407
• LogD (pH = 7.4): 0.53027517
• Log P: 0.55486923
• 摩尔折射率: 40.4961 cm^3
• 极化性: 15.897837 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.773

产品相关信息

• 纯度: 95%