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

• ChemBase ID: 561866
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(OCCC)C)CC2
• Canonical SMILES: CCCOC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H25N3O3/c1-3-12-24-13(2)16(22)21-10-8-18(9-11-21)17(23)19-14-6-4-5-7-15(14)20-18/h4-7,13,20H,3,8-12H2,1-2H3,(H,19,23)
• InChIKey: IXRVMGWIRXVACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1408557
• LogD (pH = 7.4): 1.1408825
• Log P: 1.140884
• Molar Refractivity: 94.5377 cm^3
• Polarizability: 35.222458 Å^3
• Polar Surface Area: 70.67 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: 1.96
• LOG S: -3.29
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4