1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 470216
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n12c(nc(c1)CCC(=O)N1[C@@H]3CC[C@H]1CNCC3)cccc2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CCc1cn2c(n1)cccc2
• InChI: InChI=1S/C17H22N4O/c22-17(21-14-5-6-15(21)11-18-9-8-14)7-4-13-12-20-10-2-1-3-16(20)19-13/h1-3,10,12,14-15,18H,4-9,11H2/t14-,15+/m1/s1
• InChIKey: MQGADJPQQKSRDT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: 2-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2611542
• LogD (pH = 7.4): -0.9518719
• Log P: 0.40555483
• Molar Refractivity: 85.539 cm^3
• Polarizability: 32.976147 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.17
• LOG S: -2.83
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 3