(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 669319
• 分子式: C19H16F3NO4
• 平均质量: 379.3298496
• 单一同位素质量: 379.10314266
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)F
• InChI: InChI=1S/C19H16F3NO4/c20-12-7-5-11(6-8-12)14-9-23(10-15(14)18(25)26)17(24)13-3-1-2-4-16(13)27-19(21)22/h1-8,14-15,19H,9-10H2,(H,25,26)/t14-,15+/m0/s1
• InChIKey: YQSNZRASNNCJHQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0818563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0351827
• LogD (pH = 7.4): 0.35599676
• Log P: 3.4662533
• 摩尔折射率: 89.8118 cm^3
• 极化性: 33.598648 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5