1'-(furan-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 488944
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cocc1)nc[nH]2)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)11-23-7-3-16-17(21-13-20-16)19(23)5-8-22(9-6-19)18(24)15-4-10-25-12-15/h4,10,12-14H,3,5-9,11H2,1-2H3,(H,20,21)
• InChIKey: MSHVTLIWTPUXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(furan-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(furan-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3-furoyl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1552248
• LogD (pH = 7.4): 0.4131092
• Log P: 1.3294034
• Molar Refractivity: 97.021 cm^3
• Polarizability: 36.69206 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.25
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3