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

• ChemBase ID: 503293
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N4O3/c1-2-27-17-14(6-5-11-21-17)18(25)24-12-9-20(10-13-24)19(26)22-15-7-3-4-8-16(15)23-20/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,22,26)
• InChIKey: OFKPVFVXTQRMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2968988
• LogD (pH = 7.4): 1.2970047
• Log P: 1.2970072
• Molar Refractivity: 104.3567 cm^3
• Polarizability: 38.17415 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.36
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3