8-(1-ethyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase ID: 484652
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C15H23N3O2/c1-2-18-12-13(11-16-18)14(19)17-8-3-5-15(7-9-17)6-4-10-20-15/h11-12H,2-10H2,1H3
• InChIKey: IQARIGQBGXCOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-ethyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC Traditional name: 8-(1-ethylpyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• Synonyms: 8-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8640083
• LogD (pH = 7.4): 0.86402106
• Log P: 0.8640212
• Molar Refractivity: 89.1325 cm^3
• Polarizability: 29.40508 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.22
• LOG S: -2.72
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2