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

• ChemBase ID: 398560
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)C(O)C
• InChI: InChI=1S/C15H19N3O3/c1-10(19)13(20)18-8-6-15(7-9-18)14(21)16-11-4-2-3-5-12(11)17-15/h2-5,10,17,19H,6-9H2,1H3,(H,16,21)
• InChIKey: YJSUIZIHNHQXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3816106
• LogD (pH = 7.4): -0.3815748
• Log P: -0.38157284
• Molar Refractivity: 80.5139 cm^3
• Polarizability: 29.646374 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.26
• LOG S: -2.84
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1