4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 672953
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(nc(c(o1)C)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1c(F)cccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-15-18(24-20(28-15)16-5-3-4-6-17(16)22)13-26-12-11-25(2)21(14-26)8-7-19(27)23-10-9-21/h3-6H,7-14H2,1-2H3,(H,23,27)
• InChIKey: LSYZAJKGVAXEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5952134
• LogD (pH = 7.4): 0.104545906
• Log P: 1.4445202
• Molar Refractivity: 116.0198 cm^3
• Polarizability: 41.075363 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.41
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3