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

• ChemBase编号: 506154
• 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)Cc1cc(c(cc1)F)F)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2NO2/c19-16-7-6-12(8-17(16)20)9-21-10-14(15(11-21)18(22)23)13-4-2-1-3-5-13/h1-8,14-15H,9-11H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: UZGALFLAIZNQBV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.312089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7531189
• LogD (pH = 7.4): 0.7408414
• Log P: 0.7543019
• 摩尔折射率: 83.227 cm^3
• 极化性: 31.624584 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: 3.07
• LOG S: -6.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4