1-methyl-5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 507941
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cn(c(=O)cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(c1)C)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)12-26-9-6-17-19(23-14-22-17)21(26)7-10-25(11-8-21)20(28)16-4-5-18(27)24(3)13-16/h4-5,13-15H,6-12H2,1-3H3,(H,22,23)
• InChIKey: FXJLQEIRGDYAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-5-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyridin-2-one
• Synonyms: 5-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3481083
• LogD (pH = 7.4): -0.77928215
• Log P: 0.23392096
• Molar Refractivity: 110.1346 cm^3
• Polarizability: 41.48998 Å^3
• Polar Surface Area: 72.54 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: 0.46
• LOG S: -2.39
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 3