(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 747622
• 分子式: C19H16F3NO4
• 平均质量: 379.3298496
• 单一同位素质量: 379.10314266
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H16F3NO4/c1-27-17-15(21)6-11(7-16(17)22)18(24)23-8-13(14(9-23)19(25)26)10-2-4-12(20)5-3-10/h2-7,13-14H,8-9H2,1H3,(H,25,26)/t13-,14+/m0/s1
• InChIKey: IBNAEGUVRNKKDB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6228423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9515748
• LogD (pH = 7.4): -0.51003486
• Log P: 2.824899
• 摩尔折射率: 90.2357 cm^3
• 极化性: 33.53492 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: 2.95
• LOG S: -4.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4