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

• ChemBase ID: 374421
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cn(nc1C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H30N6O/c1-15-17(12-25(2)24-15)13-26-10-7-21(8-11-26)19-18(22-14-23-19)6-9-27(21)20(28)16-4-3-5-16/h12,14,16H,3-11,13H2,1-2H3,(H,22,23)
• InChIKey: RTZVFQSJNPZGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.052098
• LogD (pH = 7.4): -0.082039215
• Log P: 0.59874845
• Molar Refractivity: 120.2006 cm^3
• Polarizability: 41.55351 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.349995
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.35
• LOG S: -3.6
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1