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

• ChemBase ID: 711098
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CO)C
• Canonical SMILES: OCC(N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C15H21N3O2/c1-11(10-19)18-8-6-15(7-9-18)14(20)16-12-4-2-3-5-13(12)17-15/h2-5,11,17,19H,6-10H2,1H3,(H,16,20)
• InChIKey: XACOOCQMADGGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970688
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5941653
• LogD (pH = 7.4): -0.86507875
• Log P: 0.36648962
• Molar Refractivity: 80.7577 cm^3
• Polarizability: 29.929327 Å^3
• Polar Surface Area: 64.6 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: 1.38
• LOG S: -2.39
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 2