5-cyclobutanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 437512
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nc(C)cnc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O/c1-14-12-22-15(2)19(25-14)26-10-7-21(8-11-26)18-17(23-13-24-18)6-9-27(21)20(28)16-4-3-5-16/h12-13,16H,3-11H2,1-2H3,(H,23,24)
• InChIKey: SQXSCLDPJWYXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(3,6-dimethylpyrazin-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): 0.1728714
• LogD (pH = 7.4): 0.6159166
• Log P: 0.6280183
• Molar Refractivity: 107.7743 cm^3
• Polarizability: 40.74162 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: 1.77
• LOG S: -3.49
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2