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

• ChemBase ID: 671177
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(C)C
• Canonical SMILES: CC(N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C15H21N3O/c1-11(2)18-9-7-15(8-10-18)14(19)16-12-5-3-4-6-13(12)17-15/h3-6,11,17H,7-10H2,1-2H3,(H,16,19)
• InChIKey: IYAFLASXUMVZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7953836
• LogD (pH = 7.4): -0.20942675
• Log P: 1.4133996
• Molar Refractivity: 79.214 cm^3
• Polarizability: 29.30726 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.18
• LOG S: -2.95
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1