1-{2-azaspiro[4.4]nonan-2-yl}-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase ID: 554195
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC2(CC1)CCCC2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(C2)CCCC3)nc2c1nccc2)C
• InChI: InChI=1S/C22H32N4O2/c1-17(15-28-2)26-19(24-18-7-6-13-23-21(18)26)8-5-9-20(27)25-14-12-22(16-25)10-3-4-11-22/h6-7,13,17H,3-5,8-12,14-16H2,1-2H3
• InChIKey: DTOIGGGLXAIXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-azaspiro[4.4]nonan-2-yl}-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC Traditional name: 1-{2-azaspiro[4.4]nonan-2-yl}-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• Synonyms: 2-[4-(2-azaspiro[4.4]non-2-yl)-4-oxobutyl]-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.609444
• LogD (pH = 7.4): 2.6096547
• Log P: 2.6096575
• Molar Refractivity: 108.4843 cm^3
• Polarizability: 42.916756 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -5.18
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7