2-{6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carbonyl}benzonitrile

• ChemBase ID: 690877
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C15H13N3O3/c16-8-10-3-1-2-4-11(10)13(20)18-6-5-15(9-18)7-12(19)17-14(15)21/h1-4H,5-7,9H2,(H,17,19,21)
• InChIKey: WSAKSBBJLPZHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carbonyl}benzonitrile
• IUPAC Traditional name: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carbonyl}benzonitrile
• Synonyms: 2-[(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.51026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0029055076
• LogD (pH = 7.4): -0.0061812853
• Log P: -0.0028635217
• Molar Refractivity: 73.7901 cm^3
• Polarizability: 27.773033 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.17
• LOG S: -2.29
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 1