7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 429459
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c12c(cnn1cc(cn2)CN1CCC2(OCC2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCC2(CC1)CCO2
• InChI: InChI=1S/C20H22N4O/c1-2-4-17(5-3-1)18-13-22-24-15-16(12-21-19(18)24)14-23-9-6-20(7-10-23)8-11-25-20/h1-5,12-13,15H,6-11,14H2
• InChIKey: ZGGVYRUATOIHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-7-azaspiro[3.5]nonane
• Synonyms: 6-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8178936
• LogD (pH = 7.4): 0.94123
• Log P: 2.0149844
• Molar Refractivity: 108.714 cm^3
• Polarizability: 38.853188 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -2.83
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3