2-methoxy-1-[1'-(5-methylpyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 848299
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncc(nc1)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O3/c1-13-9-21-15(10-20-13)18(27)24-7-4-19(5-8-24)17-14(22-12-23-17)3-6-25(19)16(26)11-28-2/h9-10,12H,3-8,11H2,1-2H3,(H,22,23)
• InChIKey: VIZSEKGJWIVTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(5-methylpyrazine-2-carbonyl)-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-methylpyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(5-methylpyrazin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3750377
• LogD (pH = 7.4): -1.9325905
• Log P: -1.920497
• Molar Refractivity: 101.3937 cm^3
• Polarizability: 38.486988 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.05
• LOG S: -2.42
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 3