3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]propan-1-one

• ChemBase ID: 743521
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H25N3O3/c1-10-14(11(2)19-17(22)18-10)6-7-15(21)20-8-12-4-5-13(9-20)16(12)23-3/h12-13,16H,4-9H2,1-3H3,(H,18,19,22)/t12-,13+,16+
• InChIKey: ACFNPRVFECQDSJ-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]propan-1-one
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]propan-1-one
• Synonyms: 5-{3-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86652315
• LogD (pH = 7.4): 0.8665297
• Log P: 0.8665303
• Molar Refractivity: 86.8625 cm^3
• Polarizability: 33.40909 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.41
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4