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

• ChemBase编号: 330652
• 分子式: C19H17F2NO4
• 平均质量: 361.3393864
• 单一同位素质量: 361.11256447
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H17F2NO4/c1-26-12-7-15(20)17(16(21)8-12)18(23)22-9-13(14(10-22)19(24)25)11-5-3-2-4-6-11/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: KTABJGOPRVVHFE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7935061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97372884
• LogD (pH = 7.4): -0.5831559
• Log P: 2.682197
• 摩尔折射率: 90.0193 cm^3
• 极化性: 33.739563 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: 1.85
• LOG S: -3.42
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4