8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 845831
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: C1(=O)OC2(CCN(C(=O)CCc3n[nH]c(=O)cc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H20N4O4/c20-12-4-2-11(17-18-12)3-5-13(21)19-8-1-6-15(7-9-19)10-16-14(22)23-15/h2,4H,1,3,5-10H2,(H,16,22)(H,18,20)
• InChIKey: NQJNCACSGULOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.501468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9127076
• LogD (pH = 7.4): -0.91300786
• Log P: -0.9127034
• Molar Refractivity: 81.9607 cm^3
• Polarizability: 31.096785 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.38
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 3