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

• ChemBase编号: 395331
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(n2cncc2)cc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H20FN3O2/c22-17-5-3-16(4-6-17)19-12-24(13-20(19)21(26)27)11-15-1-7-18(8-2-15)25-10-9-23-14-25/h1-10,14,19-20H,11-13H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: PUHKVICBAAPBKT-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.470261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094745435
• LogD (pH = 7.4): 0.3533759
• Log P: 0.37256023
• 摩尔折射率: 110.959 cm^3
• 极化性: 39.010723 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5