1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 863968
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C21H27N5O3/c1-3-29-13-12-26-18(14-15(2)24-26)19(27)25-10-8-21(9-11-25)20(28)22-16-6-4-5-7-17(16)23-21/h4-7,14,23H,3,8-13H2,1-2H3,(H,22,28)
• InChIKey: YVZSTPMOZJDRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]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): 0.50999373
• LogD (pH = 7.4): 0.51014614
• Log P: 0.5101492
• Molar Refractivity: 124.1528 cm^3
• Polarizability: 41.275585 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.55
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5