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

• ChemBase ID: 641459
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(N(CC)C)C)CC2
• Canonical SMILES: CCN(C(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-21(3)13(2)16(23)22-11-9-18(10-12-22)17(24)19-14-7-5-6-8-15(14)20-18/h5-8,13,20H,4,9-12H2,1-3H3,(H,19,24)
• InChIKey: WQIVGJFPQQODOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8522537
• LogD (pH = 7.4): -0.0816868
• Log P: 0.68398166
• Molar Refractivity: 96.9893 cm^3
• Polarizability: 36.04391 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: 1.58
• LOG S: -2.96
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3