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

• ChemBase ID: 663302
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1nccnc1C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1nccnc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O/c1-15-18(23-9-8-22-15)13-26-11-6-21(7-12-26)19-17(24-14-25-19)5-10-27(21)20(28)16-3-2-4-16/h8-9,14,16H,2-7,10-13H2,1H3,(H,24,25)
• InChIKey: VPVWVTHQTXINGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(3-methylpyrazin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(3-methylpyrazin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(3-methylpyrazin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.82227
• LogD (pH = 7.4): -0.31216216
• Log P: -0.18298456
• Molar Refractivity: 106.4612 cm^3
• Polarizability: 41.19594 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -3.2
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3