5,6-dimethyl-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 483644
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(c2nc(c(cc2C#N)C)C)CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)23-8-5-6-19(18(23)24)7-9-22(12-19)17-16(11-20)10-14(3)15(4)21-17/h10,13H,5-9,12H2,1-4H3
• InChIKey: QRFYVHQNBBNXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-5,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.673385
• LogD (pH = 7.4): 2.684116
• Log P: 2.6842546
• Molar Refractivity: 95.7778 cm^3
• Polarizability: 35.939705 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -4.08
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2