3-(2-ethyl-1H-imidazol-1-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase ID: 408791
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC2(COCC2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H25N3O2/c1-2-14-17-7-10-18(14)9-4-15(20)19-8-3-5-16(12-19)6-11-21-13-16/h7,10H,2-6,8-9,11-13H2,1H3
• InChIKey: SYTMIONJESNPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• Synonyms: 7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25433487
• LogD (pH = 7.4): 0.54268026
• Log P: 0.73962027
• Molar Refractivity: 81.1827 cm^3
• Polarizability: 31.456919 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -3.18
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4