2-methoxy-1-(1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase ID: 351423
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)CC(C)C)nc[nH]2
• InChI: InChI=1S/C21H32N6O2/c1-15(2)10-16-11-17(25-24-16)12-26-8-5-21(6-9-26)20-18(22-14-23-20)4-7-27(21)19(28)13-29-3/h11,14-15H,4-10,12-13H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: QGAKMOWIGWAZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• Synonyms: 1'-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2319529
• LogD (pH = 7.4): 0.3309089
• Log P: 0.48035917
• Molar Refractivity: 113.1474 cm^3
• Polarizability: 43.06489 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.86
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6