(2S,4S)-4-amino-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 359794
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1cc(CN2C[C@H](C[C@H]2C(=O)O)N)c(cc1)F
• InChI: InChI=1S/C13H17FN2O3/c1-19-10-2-3-11(14)8(4-10)6-16-7-9(15)5-12(16)13(17)18/h2-4,9,12H,5-7,15H2,1H3,(H,17,18)/t9-,12-/m0/s1
• InChIKey: WDZBUFZHFAMJLS-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-(2-fluoro-5-methoxybenzyl)-L-proline

理论计算性质

JChem

• Acid pKa: 2.7256653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5635836
• LogD (pH = 7.4): -1.5250565
• Log P: -1.5243155
• 摩尔折射率: 67.6266 cm^3
• 极化性: 26.448853 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -3.68
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4