(1R,5R)-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 850111
• 分子式: C21H23FN6
• 平均质量: 378.4459232
• 单一同位素质量: 378.19682299
• SMILES: n1(ncc(c1)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H23FN6/c22-18-2-1-3-19(8-18)28-14-17(9-25-28)13-26-11-16-4-5-20(26)15-27(12-16)21-10-23-6-7-24-21/h1-3,6-10,14,16,20H,4-5,11-13,15H2/t16-,20-/m1/s1
• InChIKey: NLJFDGXFIBPINV-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45536453
• LogD (pH = 7.4): 2.152767
• Log P: 2.6106017
• 摩尔折射率: 107.5485 cm^3
• 极化性: 40.796535 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4