2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 792262
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: c12c(nc([nH]c1=O)c1cc(CN3[C@@H]4C[C@@H](C3)CC4)ccc1)CN(C2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1Cc2c(C1)c(=O)[nH]c(n2)c1cccc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C26H28N4O/c1-17-5-8-21(9-6-17)30-15-23-24(16-30)27-25(28-26(23)31)20-4-2-3-18(11-20)13-29-14-19-7-10-22(29)12-19/h2-6,8-9,11,19,22H,7,10,12-16H2,1H3,(H,27,28,31)/t19-,22-/m0/s1
• InChIKey: VSUPSRJBOPFHIO-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2-{3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.75942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72357464
• LogD (pH = 7.4): 2.235336
• Log P: 3.3538883
• Molar Refractivity: 125.6149 cm^3
• Polarizability: 47.067783 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -5.49
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4