(1S,5R)-3-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 683207
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1CN1C[C@@H]3CC[C@H](C1)N(C3)C)cccc2
• InChI: InChI=1S/C22H25FN4/c1-25-12-16-5-10-19(25)14-26(13-16)15-20-22(17-6-8-18(23)9-7-17)24-21-4-2-3-11-27(20)21/h2-4,6-9,11,16,19H,5,10,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: QYXYJQPIPHJXJN-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 2-(4-fluorophenyl)-3-{[(1S*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.57996607
• LogD (pH = 7.4): 1.2213106
• Log P: 3.2139306
• Molar Refractivity: 107.2087 cm^3
• Polarizability: 42.072037 Å^3
• Polar Surface Area: 23.78 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: 2.97
• LOG S: -3.39
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 3