1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase ID: 633846
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1c(noc1CCCC(=O)N1CC2(COCC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H24N4O3/c24-17(23-11-2-7-19(13-23)8-12-25-14-19)4-1-3-16-21-18(22-26-16)15-5-9-20-10-6-15/h5-6,9-10H,1-4,7-8,11-14H2
• InChIKey: KRUCSFLOZZGIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC Traditional name: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• Synonyms: 7-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4720793
• LogD (pH = 7.4): 1.4726291
• Log P: 1.4726361
• Molar Refractivity: 107.2849 cm^3
• Polarizability: 37.383698 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: -3.39
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5