(1R,5R)-3-cyclobutanecarbonyl-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 347831
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cn(nc3)c3cc(F)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H27FN4O/c23-19-5-2-6-20(9-19)27-14-17(10-24-27)13-25-11-16-7-8-21(25)15-26(12-16)22(28)18-3-1-4-18/h2,5-6,9-10,14,16,18,21H,1,3-4,7-8,11-13,15H2/t16-,21-/m1/s1
• InChIKey: TYYPTJQYDVCQLS-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.891339
• LogD (pH = 7.4): 2.577361
• Log P: 3.011628
• 摩尔折射率: 107.3217 cm^3
• 极化性: 41.54322 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.79
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4