2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carbonitrile

• ChemBase ID: 568564
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccc(C#N)c1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H24N6O/c21-11-16-3-7-23-18(10-16)25-8-1-5-20(13-25)6-2-19(27)26(14-20)9-4-17-12-22-15-24-17/h3,7,10,12,15H,1-2,4-6,8-9,13-14H2,(H,22,24)
• InChIKey: LOVKNUVJUZXYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carbonitrile
• Synonyms: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48989797
• LogD (pH = 7.4): 1.2271012
• Log P: 1.2791095
• Molar Refractivity: 103.1175 cm^3
• Polarizability: 38.826122 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.75
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4