1-amino-3-(benzyloxy)-3-(trifluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase编号: 282213
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: C1(C(F)(F)F)(CC(C1)(C(=O)O)N)OCc1ccccc1
• Canonical SMILES: OC(=O)C1(N)CC(C1)(OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c14-13(15,16)12(7-11(17,8-12)10(18)19)20-6-9-4-2-1-3-5-9/h1-5H,6-8,17H2,(H,18,19)
• InChIKey: HAQSPWMDFNQQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-3-(benzyloxy)-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC传统名: 1-amino-3-(benzyloxy)-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
• 别名: 1-amino-3-(benzyloxy)-3-(trifluoromethyl)cyclobutane-1-carboxylic acid

登记号

• MDL号: MFCD17480494
• PubChem SID: 180667744
• PubChem CID: 50989625

理论计算性质

• Acid pKa: 2.0816371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55746377
• LogD (pH = 7.4): -0.56137794
• Log P: -0.5574819
• 摩尔折射率: 64.1412 cm^3
• 极化性: 24.636019 Å^3
• 极化表面积: 72.55 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): 1.725

产品相关信息

• 纯度: 95%