1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 668767
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(OCCC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCCO2)n1cccn1
• InChI: InChI=1S/C15H23N3O2/c1-2-13(18-9-4-8-16-18)14(19)17-10-6-15(7-11-17)5-3-12-20-15/h4,8-9,13H,2-3,5-7,10-12H2,1H3
• InChIKey: DACLLICHDAQMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9014331
• LogD (pH = 7.4): 0.9015363
• Log P: 0.9015376
• Molar Refractivity: 87.5856 cm^3
• Polarizability: 29.689756 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -2.34
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3