(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 556034
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(n2nccc2)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H28N4O/c1-17(2)9-12-25-21-8-7-19(22(25)27)15-24(16-21)14-18-5-3-6-20(13-18)26-11-4-10-23-26/h3-6,9-11,13,19,21H,7-8,12,14-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: KCMTWWBHCGMQJT-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24682374
• LogD (pH = 7.4): 1.9987
• Log P: 3.119377
• Molar Refractivity: 109.6253 cm^3
• Polarizability: 42.398174 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.77
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5