2-benzyl-8-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 705299
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1c(noc1CN1CC2(CN(Cc3ccccc3)CCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-31-23-11-9-22(10-12-23)25-27-24(32-28-25)18-30-16-6-14-26(20-30)13-5-15-29(19-26)17-21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-20H2,1H3
• InChIKey: IFUABTPDOPMCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46719682
• LogD (pH = 7.4): 2.7056644
• Log P: 4.77196
• Molar Refractivity: 138.4133 cm^3
• Polarizability: 49.688046 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.86
• LOG S: -3.0
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5