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

• ChemBase ID: 657396
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1oc(cc1)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)OC)nc[nH]2
• InChI: InChI=1S/C19H24N4O5/c1-26-11-15(24)23-8-5-13-17(21-12-20-13)19(23)6-9-22(10-7-19)18(25)14-3-4-16(27-2)28-14/h3-4,12H,5-11H2,1-2H3,(H,20,21)
• InChIKey: BJLLBXPQILLZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4650455
• LogD (pH = 7.4): -1.0225997
• Log P: -1.0105062
• Molar Refractivity: 99.5954 cm^3
• Polarizability: 37.94797 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -2.65
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4