2-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase ID: 861458
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H22N4O3/c22-8-2-13-10-18-15-14(11-19-21(15)12-13)16(23)20-6-4-17(5-7-20)3-1-9-24-17/h10-12,22H,1-9H2
• InChIKey: RIBMNANYRXEBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• Synonyms: 2-[3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23697454
• LogD (pH = 7.4): -0.23697129
• Log P: -0.23697124
• Molar Refractivity: 100.1224 cm^3
• Polarizability: 33.477737 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.48
• LOG S: -0.8
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3