1-(quinoline-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 535907
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H20N4O2/c27-20(16-7-8-17-15(14-16)4-3-11-23-17)26-12-9-22(10-13-26)21(28)24-18-5-1-2-6-19(18)25-22/h1-8,11,14,25H,9-10,12-13H2,(H,24,28)
• InChIKey: BIPREZUVGYRGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinoline-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(quinoline-6-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(6-quinolinylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8654668
• LogD (pH = 7.4): 1.8785688
• Log P: 1.8787401
• Molar Refractivity: 108.9096 cm^3
• Polarizability: 41.29883 Å^3
• Polar Surface Area: 74.33 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: 1.33
• LOG S: -3.05
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1