6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 451696
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)C(=O)O
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-23-14-11-2-3-12(14)9-19(8-11)6-10-4-17-15-13(16(21)22)5-18-20(15)7-10/h4-5,7,11-12,14H,2-3,6,8-9H2,1H3,(H,21,22)/t11-,12+,14+
• InChIKey: MMYITEIKVHVXCK-IMRBUKKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.457921
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0231895
• LogD (pH = 7.4): -2.062935
• Log P: -2.0222292
• Molar Refractivity: 95.0786 cm^3
• Polarizability: 32.106705 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.63
• LOG S: -0.97
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4