(1S,6R)-9-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 542483
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H22N4O2/c1-24-16-6-4-13(5-7-16)21-9-8-19-17(21)12-22-14-2-3-15(22)11-20-18(23)10-14/h4-9,14-15H,2-3,10-12H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: PVXKORUEPMTRSI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88527316
• LogD (pH = 7.4): 0.71378535
• Log P: 1.0788385
• Molar Refractivity: 100.7546 cm^3
• Polarizability: 35.93468 Å^3
• Polar Surface Area: 59.39 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: 1.42
• LOG S: -2.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4