6-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}pyridine-2-carbonitrile

• ChemBase ID: 607705
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C13H12N4O2/c14-7-9-2-1-3-10(15-9)17-5-4-13(8-17)6-11(18)16-12(13)19/h1-3H,4-6,8H2,(H,16,18,19)
• InChIKey: NXJGDLLDYXHDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}pyridine-2-carbonitrile
• Synonyms: 6-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5694806
• LogD (pH = 7.4): 0.56650186
• Log P: 0.5698233
• Molar Refractivity: 67.1315 cm^3
• Polarizability: 25.179441 Å^3
• Polar Surface Area: 86.09 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: -0.4
• LOG S: -2.85
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 1