1-(2-hydroxy-3-methylbutanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 634636
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(C(C)C)O)CC2
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)14(21)15(22)20-9-7-17(8-10-20)16(23)18-12-5-3-4-6-13(12)19-17/h3-6,11,14,19,21H,7-10H2,1-2H3,(H,18,23)
• InChIKey: AJDGGVHLZOIBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3-methylbutanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-hydroxy-3-methylbutanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2-hydroxy-3-methylbutanoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.659249
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.50589085
• LogD (pH = 7.4): 0.50591964
• Log P: 0.5059224
• Molar Refractivity: 89.5095 cm^3
• Polarizability: 33.315205 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.14
• LOG S: -2.49
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2