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

• ChemBase ID: 783373
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(CN(C)C)(C)C)CC2
• Canonical SMILES: CN(CC(CN1CCC2(CC1)Nc1ccccc1NC2=O)(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-18(2,13-22(3)4)14-23-11-9-19(10-12-23)17(24)20-15-7-5-6-8-16(15)21-19/h5-8,21H,9-14H2,1-4H3,(H,20,24)
• InChIKey: NDNSEFUVBINMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6553884
• LogD (pH = 7.4): -1.0672035
• Log P: 1.690296
• Molar Refractivity: 101.6904 cm^3
• Polarizability: 38.20658 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.63
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4