(1S,6R)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 560039
• Molecular Formular: C17H19FN4O
• Molecular Mass: 314.3573632
• Monoisotopic Mass: 314.15428947
• SMILES: c1(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C17H19FN4O/c18-13-3-1-11(2-4-13)17-12(8-20-21-17)10-22-14-5-6-15(22)9-19-16(23)7-14/h1-4,8,14-15H,5-7,9-10H2,(H,19,23)(H,20,21)/t14-,15+/m1/s1
• InChIKey: XWUAROBTWYNSGB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2886724
• LogD (pH = 7.4): 0.33243915
• Log P: 1.8801403
• Molar Refractivity: 85.684 cm^3
• Polarizability: 33.738266 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3