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

• ChemBase编号: 626135
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H24FNO3/c1-22(2,3)16-9-7-14(8-10-16)20(25)24-12-18(19(13-24)21(26)27)15-5-4-6-17(23)11-15/h4-11,18-19H,12-13H2,1-3H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: YVPYVBYHNYUANE-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0413313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.772376
• LogD (pH = 7.4): 1.107335
• Log P: 4.242223
• 摩尔折射率: 102.0056 cm^3
• 极化性: 38.697205 Å^3
• 极化表面积: 57.61 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: 3.67
• LOG S: -5.03
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4