2-[(benzyloxy)carbonyl]-4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase编号: 280910
• 分子式: C15H14F3NO4
• 平均质量: 329.2711696
• 单一同位素质量: 329.08749259
• SMILES: C12(C(F)(F)F)CC(N(C2)C(=O)OCc2ccccc2)(C1)C(=O)O
• Canonical SMILES: O=C(N1CC2(CC1(C2)C(=O)O)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C15H14F3NO4/c16-15(17,18)13-7-14(8-13,11(20)21)19(9-13)12(22)23-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,20,21)
• InChIKey: IMEZRXQEMZHPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(benzyloxy)carbonyl]-4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC传统名: 2-[(benzyloxy)carbonyl]-4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• 别名: 2-[(benzyloxy)carbonyl]-4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

登记号

• MDL号: MFCD13806411
• PubChem SID: 180666441
• PubChem CID: 25324832

理论计算性质

• Acid pKa: 3.7826855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84747076
• LogD (pH = 7.4): -0.70385754
• Log P: 2.566391
• 摩尔折射率: 71.9017 cm^3
• 极化性: 27.388258 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.674

产品相关信息

• 纯度: 95%