5-cyclopropanecarbonyl-1'-(quinoxalin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 456728
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc3c(nc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1cnc3c(n1)cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O/c29-21(15-5-6-15)28-10-7-18-20(25-14-24-18)22(28)8-11-27(12-9-22)19-13-23-16-3-1-2-4-17(16)26-19/h1-4,13-15H,5-12H2,(H,24,25)
• InChIKey: HFZAOLRYYNRISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(quinoxalin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(quinoxalin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-quinoxalin-2-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2264436
• LogD (pH = 7.4): 1.6697812
• Log P: 1.6818868
• Molar Refractivity: 109.6965 cm^3
• Polarizability: 42.87097 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.64
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2