(3S,4R)-4-(3-fluorophenyl)-1-[1-(4-fluorophenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 775218
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(c2ccc(cc2)F)CC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C22H24F2N2O2/c23-16-4-6-18(7-5-16)25-10-8-19(9-11-25)26-13-20(21(14-26)22(27)28)15-2-1-3-17(24)12-15/h1-7,12,19-21H,8-11,13-14H2,(H,27,28)/t20-,21+/m0/s1
• InChIKey: DSUOPRAHDXPPAI-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.644187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9411601
• LogD (pH = 7.4): 0.94405735
• Log P: 0.9454337
• 摩尔折射率: 104.564 cm^3
• 极化性: 39.40106 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -7.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4