(3S,4R)-4-(4-fluorophenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 790240
• 分子式: C15H15F4NO3
• 平均质量: 333.2781128
• 单一同位素质量: 333.09880623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H15F4NO3/c16-10-3-1-9(2-4-10)11-7-20(8-12(11)14(22)23)13(21)5-6-15(17,18)19/h1-4,11-12H,5-8H2,(H,22,23)/t11-,12+/m0/s1
• InChIKey: BWTHUCPICOJHHP-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.116966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.780695
• LogD (pH = 7.4): -0.90994036
• Log P: 2.178258
• 摩尔折射率: 72.6804 cm^3
• 极化性: 27.158518 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.72
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5