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

• ChemBase编号: 510895
• 分子式: C18H16F2N2O4
• 平均质量: 362.3274464
• 单一同位素质量: 362.10781344
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)F
• InChI: InChI=1S/C18H16F2N2O4/c19-18(20)26-15-6-2-1-5-12(15)16(23)22-9-13(14(10-22)17(24)25)11-4-3-7-21-8-11/h1-8,13-14,18H,9-10H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: WXSPQKJZUKCAGR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9428613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6769522
• LogD (pH = 7.4): -0.9477938
• Log P: 1.2168578
• 摩尔折射率: 87.4385 cm^3
• 极化性: 32.96887 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5