4-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 861877
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: C12(C(=O)NC(=O)C1)CN(c1c(c(ncc1)OC)C#N)CC2
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C14H14N4O3/c1-21-12-9(7-15)10(2-4-16-12)18-5-3-14(8-18)6-11(19)17-13(14)20/h2,4H,3,5-6,8H2,1H3,(H,17,19,20)
• InChIKey: BFBUVXQFMKVNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.024235668
• LogD (pH = 7.4): 0.022958575
• Log P: 0.026301749
• Molar Refractivity: 73.9667 cm^3
• Polarizability: 27.726927 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.98
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 2