7-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 660113
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc(=O)n(cc1)CC)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C15H17N3O4/c1-2-17-5-3-10(7-12(17)20)13(21)18-6-4-15(9-18)8-11(19)16-14(15)22/h3,5,7H,2,4,6,8-9H2,1H3,(H,16,19,22)
• InChIKey: XMWLYFYQHUUBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(1-ethyl-2-oxopyridine-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4574002
• LogD (pH = 7.4): -1.4582245
• Log P: -1.4573886
• Molar Refractivity: 78.4441 cm^3
• Polarizability: 29.487759 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.41
• LOG S: -2.11
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 2