5-methoxy-9-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 775938
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H22N4O3/c1-23-14-4-2-11-24-17(14)5-9-20(10-6-17)16(22)13-12-15-18-7-3-8-21(15)19-13/h3,7-8,12,14H,2,4-6,9-11H2,1H3
• InChIKey: DGMLRQSLABTHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-methoxy-9-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 5-methoxy-9-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6403588
• LogD (pH = 7.4): 0.6403592
• Log P: 0.6403592
• Molar Refractivity: 98.8932 cm^3
• Polarizability: 33.62417 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -2.41
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 2