N-[(2-methylphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide

• ChemBase ID: 501918
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)Nc1ccccc1NC2=O)NCc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-6-2-3-7-17(16)14-23-20(27)15-26-12-10-22(11-13-26)21(28)24-18-8-4-5-9-19(18)25-22/h2-9,25H,10-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: MNDXUOJMKOABGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• IUPAC Traditional name: N-[(2-methylphenyl)methyl]-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• Synonyms: N-(2-methylbenzyl)-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13306789
• LogD (pH = 7.4): 1.5840893
• Log P: 1.7726278
• Molar Refractivity: 112.5039 cm^3
• Polarizability: 41.872265 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.67
• LOG S: -4.24
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4