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

• ChemBase ID: 850111
• Molecular Formular: C21H23FN6
• Molecular Mass: 378.4459232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45536453
• LogD (pH = 7.4): 2.152767
• Log P: 2.6106017
• Molar Refractivity: 107.5485 cm^3
• Polarizability: 40.796535 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.04
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4