(3S,4R)-4-(4-fluorophenyl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 390952
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(on1)CC(C)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-11(2)7-17-20-16(21-25-17)10-22-8-14(15(9-22)18(23)24)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: ZEFBKXFGGOMBPU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3431573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5146902
• LogD (pH = 7.4): 0.15642478
• Log P: 0.51529825
• 摩尔折射率: 91.3546 cm^3
• 极化性: 34.41008 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.31
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6