(3S,4R)-1-(2,6-difluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 352046
• 分子式: C19H17F2NO3
• 平均质量: 345.3399864
• 单一同位素质量: 345.11764985
• SMILES: N1(C(=O)c2c(F)cccc2F)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H17F2NO3/c1-11-5-2-3-6-12(11)13-9-22(10-14(13)19(24)25)18(23)17-15(20)7-4-8-16(17)21/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: VTEVFZBMLFPVJM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,6-difluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,6-difluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,6-difluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0928383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9327104
• LogD (pH = 7.4): 0.24986257
• Log P: 3.3532898
• 摩尔折射率: 88.5973 cm^3
• 极化性: 32.93623 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3