(3S,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 833052
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)F
• InChI: InChI=1S/C19H18F3NO3/c20-14-3-1-2-13(8-14)16-10-23(11-17(16)18(24)25)9-12-4-6-15(7-5-12)26-19(21)22/h1-8,16-17,19H,9-11H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JREKCKYVPYRVEB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(difluoromethoxy)benzyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2146373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3781227
• LogD (pH = 7.4): 1.3727232
• Log P: 1.3791947
• 摩尔折射率: 89.4827 cm^3
• 极化性: 33.99688 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6