5-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 501561
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(=O)c(c2C)C#N)CCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-3-22-11-19(7-5-16(22)24)6-4-8-23(12-19)18(26)15-10-21-17(25)14(9-20)13(15)2/h10H,3-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: DJQZDKHVFWTTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-[(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0053864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46701592
• LogD (pH = 7.4): -0.8886933
• Log P: -0.45519605
• Molar Refractivity: 96.7524 cm^3
• Polarizability: 36.56959 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -3.08
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 2