6-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}pyridine-3-carbonitrile

• ChemBase ID: 405424
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1(c2ncc(C#N)cc2)CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C16H20N4O/c17-11-13-1-2-14(19-12-13)20-9-6-16(7-10-20)4-3-15(21)18-8-5-16/h1-2,12H,3-10H2,(H,18,21)
• InChIKey: LOINCCARGRQWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}pyridine-3-carbonitrile
• Synonyms: 6-(10-oxo-3,9-diazaspiro[5.6]dodec-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2632334
• LogD (pH = 7.4): 1.2636936
• Log P: 1.2636994
• Molar Refractivity: 81.3852 cm^3
• Polarizability: 30.571497 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: 0.65
• LOG S: -2.09
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1