1-{2,7-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 561331
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(on1)CCC(=O)N1CC2(CC1)CNCCC2)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-2-3-6-16(15)19-22-17(26-23-19)7-8-18(25)24-12-10-20(14-24)9-4-11-21-13-20/h2-3,5-6,21H,4,7-14H2,1H3
• InChIKey: FIFSSVFPLYIVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: 2-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8476485
• LogD (pH = 7.4): -0.13804376
• Log P: 2.4979484
• Molar Refractivity: 111.5629 cm^3
• Polarizability: 39.011837 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.42
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4