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

• ChemBase ID: 618988
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(OC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-14(23-2)15(21)20-10-8-17(9-11-20)16(22)18-12-6-4-5-7-13(12)19-17/h4-7,14,19H,3,8-11H2,1-2H3,(H,18,22)
• InChIKey: IRXRJNOLDHGNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 33.38607 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78404456
• LogD (pH = 7.4): 0.78407454
• Log P: 0.78407604
• Molar Refractivity: 89.7891 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.74