1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane

• ChemBase ID: 273055
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(C2C3(C2)CCNCC3)oc(nn1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)C1CC21CCNCC2)C
• InChI: InChI=1S/C12H19N3O/c1-8(2)10-14-15-11(16-10)9-7-12(9)3-5-13-6-4-12/h8-9,13H,3-7H2,1-2H3
• InChIKey: GPQCZMCXDRFDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-(5-isopropyl-1,3,4-oxadiazol-2-yl)-6-azaspiro[2.5]octane
• Synonyms: 1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane

Database IDs

• MDL Number: MFCD21602409
• PubChem SID: 164328965
• PubChem CID: 71758743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5596411
• LogD (pH = 7.4): -2.0852287
• Log P: 0.67125535
• Molar Refractivity: 62.7195 cm^3
• Polarizability: 23.77205 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%