2-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)benzonitrile

• ChemBase ID: 489549
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H18N4O2/c21-13-14-5-1-2-6-15(14)18(25)24-11-9-20(10-12-24)19(26)22-16-7-3-4-8-17(16)23-20/h1-8,23H,9-12H2,(H,22,26)
• InChIKey: JLMVXUVPEFCRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)benzonitrile
• IUPAC Traditional name: 2-({3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)benzonitrile
• Synonyms: 2-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5771815
• LogD (pH = 7.4): 1.5771801
• Log P: 1.5771816
• Molar Refractivity: 100.7099 cm^3
• Polarizability: 36.5221 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.63
• LOG S: -2.53
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 1