2-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 478460
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H20N4O3/c20-12-4-2-11(17-18-12)3-5-13(21)19-9-7-15(10-19)6-1-8-16-14(15)22/h2,4H,1,3,5-10H2,(H,16,22)(H,18,20)
• InChIKey: OIURABJQYQOHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1033965
• LogD (pH = 7.4): -1.103696
• Log P: -1.1033924
• Molar Refractivity: 80.6625 cm^3
• Polarizability: 30.357632 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.94
• LOG S: -1.07
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3