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

• ChemBase ID: 642482
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-21-12-19-6-7-20(13-24-21)26(19)14-17-15-27(18-4-2-1-3-5-18)25-22(17)16-8-10-23-11-9-16/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,24,28)/t19-,20+/m1/s1
• InChIKey: PGWIRKBPJFSAMF-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83407736
• LogD (pH = 7.4): 0.81632423
• Log P: 2.3014004
• Molar Refractivity: 107.985 cm^3
• Polarizability: 43.501347 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.79
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4