7-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 698367
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnn(c1)Cc1ccccc1)COCC2
• InChI: InChI=1S/C19H23N3O2/c23-18-6-7-19(8-9-24-15-19)14-21(18)11-17-10-20-22(13-17)12-16-4-2-1-3-5-16/h1-5,10,13H,6-9,11-12,14-15H2
• InChIKey: WOFZBSWQBGEFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[(1-benzylpyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5971701
• LogD (pH = 7.4): 1.597237
• Log P: 1.5972378
• Molar Refractivity: 103.5482 cm^3
• Polarizability: 35.503803 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: 1.03
• LOG S: -3.63
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4