6-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile

• ChemBase ID: 383973
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: N1(c2nc(C#N)ccc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C14H16N4O/c15-9-11-2-1-3-12(17-11)18-6-4-14(5-7-18)8-13(19)16-10-14/h1-3H,4-8,10H2,(H,16,19)
• InChIKey: IEKMWLCTVBNSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• Synonyms: 6-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9160114
• LogD (pH = 7.4): 0.9163154
• Log P: 0.9163199
• Molar Refractivity: 71.6572 cm^3
• Polarizability: 26.901657 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.05
• LOG S: -2.68
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1