(1S,6R)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 579729
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H24N4O3/c1-10-14(11(2)19-17(24)18-10)6-7-15(22)21-12-4-5-13(21)9-20(3)16(23)8-12/h12-13H,4-9H2,1-3H3,(H,18,19,24)/t12-,13+/m1/s1
• InChIKey: CJGNDXQFPYIYAM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11962816
• LogD (pH = 7.4): 0.119634636
• Log P: 0.119635195
• Molar Refractivity: 88.6684 cm^3
• Polarizability: 33.94947 Å^3
• Polar Surface Area: 86.63 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: -1.39
• LOG S: -1.75
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3