1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 861942
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N4O3/c1-26-17-11-20-13(10-16(17)24)12-23-8-6-19(7-9-23)18(25)21-14-4-2-3-5-15(14)22-19/h2-5,10-11,22H,6-9,12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: IOOREUXNWVNSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.408662
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.14448072
• LogD (pH = 7.4): 0.7290405
• Log P: 0.7670526
• Molar Refractivity: 100.4242 cm^3
• Polarizability: 37.452507 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.64
• LOG S: -2.55
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3