2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 452299
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c24-17-12-16(21-8-4-1-5-9-21)13-20-23(17)14-18(25)22-10-11-26-19(15-22)6-2-3-7-19/h12-13H,1-11,14-15H2
• InChIKey: GEEIGPRDJPPDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-[2-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2-oxoethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56583
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.63105524
• LogD (pH = 7.4): 0.6310555
• Log P: 0.6310555
• Molar Refractivity: 99.7713 cm^3
• Polarizability: 37.57952 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3