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

• ChemBase编号: 467797
• 分子式: C20H19F2NO4
• 平均质量: 375.3659664
• 单一同位素质量: 375.12821453
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H19F2NO4/c1-11-5-3-4-6-13(11)14-9-23(10-15(14)20(25)26)19(24)18-16(21)7-12(27-2)8-17(18)22/h3-8,14-15H,9-10H2,1-2H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: BHIXFDAFLPEFPS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.898412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5883923
• LogD (pH = 7.4): -0.018792598
• Log P: 3.1956184
• 摩尔折射率: 95.0605 cm^3
• 极化性: 35.48945 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4