(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 624811
• 分子式: C18H17F2NO2
• 平均质量: 317.3298864
• 单一同位素质量: 317.12273523
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc(cc1)F)F)c1ccccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H17F2NO2/c19-14-7-6-13(17(20)8-14)9-21-10-15(16(11-21)18(22)23)12-4-2-1-3-5-12/h1-8,15-16H,9-11H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: ZGDHQZFDGXPRFE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,4-difluorobenzyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3126838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7545607
• LogD (pH = 7.4): 0.73553103
• Log P: 0.75555015
• 摩尔折射率: 83.227 cm^3
• 极化性: 31.626564 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4