1-[2-amino-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 808955
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1ccc(cc1)F
• Canonical SMILES: NCC(c1ccc(cc1)F)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H17FN2O2/c14-11-3-1-9(2-4-11)12(7-15)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,15H2,(H,17,18)
• InChIKey: JQEOMOILFCBLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-amino-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: 1-[2-AMINO-1-(4-FLUORO-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

登记号

• CAS号: 886364-02-9

理论计算性质

• Acid pKa: 3.3128862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3137336
• LogD (pH = 7.4): -1.3530424
• Log P: -1.3360388
• 摩尔折射率: 66.064 cm^3
• 极化性: 25.733576 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%