5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 643573
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-17(10-16(11-22)18(26)23-14)19(27)25-9-7-21(13-25)6-3-8-24(20(21)28)12-15-4-2-5-15/h10,15H,2-9,12-13H2,1H3,(H,23,26)
• InChIKey: YSFOWKSDGJSKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8752103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26745862
• LogD (pH = 7.4): -0.21453565
• Log P: 0.2833116
• Molar Refractivity: 105.6887 cm^3
• Polarizability: 39.519043 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.85
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 3