3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one

• ChemBase ID: 759206
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: c12n(cnc2)CCN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H22N4O/c20-15(3-4-17-9-12-1-2-13(17)7-12)18-5-6-19-11-16-8-14(19)10-18/h8,11-13H,1-7,9-10H2/t12-,13+/m1/s1
• InChIKey: GMAXEFOYVPWIGE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• IUPAC Traditional name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• Synonyms: 7-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.9522524
• LogD (pH = 7.4): -2.3958309
• Log P: -0.07469649
• Molar Refractivity: 77.3125 cm^3
• Polarizability: 29.789835 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.16
• LOG S: -2.65
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3