9-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane

• ChemBase ID: 316846
• Molecular Formular: C22H28F2N4
• Molecular Mass: 386.4813264
• Monoisotopic Mass: 386.22820336
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCC2(CC1)CCNCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H28F2N4/c23-15-1-2-17(18(24)13-15)21-26-19-5-12-28(14-20(19)27-21)16-3-6-22(7-4-16)8-10-25-11-9-22/h1-2,13,16,25H,3-12,14H2,(H,26,27)
• InChIKey: LXRVNLOOEOXRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane
• Synonyms: 9-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.808976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2373912
• LogD (pH = 7.4): -0.032912504
• Log P: 3.0249584
• Molar Refractivity: 117.1333 cm^3
• Polarizability: 41.442326 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -3.83
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2