1-{2-[ethyl(methyl)amino]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 392709
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN(CC)C)CC2
• Canonical SMILES: CCN(CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C17H24N4O2/c1-3-20(2)12-15(22)21-10-8-17(9-11-21)16(23)18-13-6-4-5-7-14(13)19-17/h4-7,19H,3,8-12H2,1-2H3,(H,18,23)
• InChIKey: XQSRZEYXQJSAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[ethyl(methyl)amino]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{2-[ethyl(methyl)amino]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(N-ethyl-N-methylglycyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1399553
• LogD (pH = 7.4): -0.41443434
• Log P: 0.11521739
• Molar Refractivity: 92.4954 cm^3
• Polarizability: 34.204666 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -2.56
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3