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

• ChemBase ID: 543743
• Molecular Formular: C23H26FN5
• Molecular Mass: 391.4844432
• Monoisotopic Mass: 391.21722408
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26FN5/c24-21-6-4-19(5-7-21)23-20(11-26-27-23)15-29-14-18-3-8-22(29)16-28(13-18)12-17-2-1-9-25-10-17/h1-2,4-7,9-11,18,22H,3,8,12-16H2,(H,26,27)/t18-,22+/m0/s1
• InChIKey: GGVJEVYXFHJONH-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32052305
• LogD (pH = 7.4): 2.3415782
• Log P: 3.3186107
• Molar Refractivity: 113.5959 cm^3
• Polarizability: 44.60368 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -1.47
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5