(1S,4R)-2-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 745664
• 分子式: C16H16FN3O
• 平均质量: 285.3161432
• 单一同位素质量: 285.12774037
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1cn(nc1)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1cnn(c1)c1ccccc1F)C2
• InChI: InChI=1S/C16H16FN3O/c17-14-3-1-2-4-15(14)20-10-11(8-18-20)9-19-13-6-5-12(7-13)16(19)21/h1-4,8,10,12-13H,5-7,9H2/t12-,13+/m1/s1
• InChIKey: PRBNALXGNXYHSR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.17082
• LogD (pH = 7.4): 2.170849
• Log P: 2.1708496
• 摩尔折射率: 77.4594 cm^3
• 极化性: 29.71127 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3