N-tert-butyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide

• ChemBase ID: 600392
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(C(=O)NC(C)(C)C)CC)CC2
• Canonical SMILES: CCC(C(=O)NC(C)(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H30N4O2/c1-5-16(17(25)23-19(2,3)4)24-12-10-20(11-13-24)18(26)21-14-8-6-7-9-15(14)22-20/h6-9,16,22H,5,10-13H2,1-4H3,(H,21,26)(H,23,25)
• InChIKey: IZNFHBKVSYDINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6676748
• LogD (pH = 7.4): 1.0781908
• Log P: 1.6799797
• Molar Refractivity: 105.6736 cm^3
• Polarizability: 39.724335 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: 2.8
• LOG S: -4.21
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4