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

• ChemBase ID: 600351
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1c(onc1COc1ccccc1)CN1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-3-9-22(10-4-1)17-29-15-7-13-26(20-29)14-8-16-30(21-26)18-25-27-24(28-32-25)19-31-23-11-5-2-6-12-23/h1-6,9-12H,7-8,13-21H2
• InChIKey: YEWFSVPHLHRDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-{[3-(phenoxymethyl)-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): 0.7574656
• LogD (pH = 7.4): 2.5863621
• Log P: 4.6128435
• Molar Refractivity: 127.1255 cm^3
• Polarizability: 48.994614 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.41
• LOG S: -2.99
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7