1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 564289
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(noc1CC(C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)11-17-21-16(23-26-17)12-24-9-7-19(8-10-24)18(25)20-14-5-3-4-6-15(14)22-19/h3-6,13,22H,7-12H2,1-2H3,(H,20,25)
• InChIKey: RXEZNAGMFNFUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4183062
• LogD (pH = 7.4): 1.9790877
• Log P: 2.245021
• Molar Refractivity: 103.0032 cm^3
• Polarizability: 37.62897 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -3.85
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 4