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

• ChemBase ID: 622148
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H18N4O3/c23-15-12(4-3-9-19-15)16(24)22-10-7-18(8-11-22)17(25)20-13-5-1-2-6-14(13)21-18/h1-6,9,21H,7-8,10-11H2,(H,19,23)(H,20,25)
• InChIKey: YSWAYWNQGYVYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017444
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4442735
• LogD (pH = 7.4): 1.4432726
• Log P: 1.4443052
• Molar Refractivity: 95.1258 cm^3
• Polarizability: 34.43405 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.65
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 1