(1S,6R)-9-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 444282
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H24N6O/c1-17(2,3)16-20-14-12(9-19-22(14)4)15(21-16)23-10-5-6-11(23)8-18-13(24)7-10/h9-11H,5-8H2,1-4H3,(H,18,24)/t10-,11+/m1/s1
• InChIKey: CMSJVLQAEPTJOI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4325173
• LogD (pH = 7.4): 2.432574
• Log P: 2.432575
• Molar Refractivity: 103.3902 cm^3
• Polarizability: 35.030495 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -2.08
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2