(1S,4R)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 500289
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1[C@H]2CC[C@@H](C1=O)C2
• InChI: InChI=1S/C15H20N2O2/c1-9-7-16-13(10(2)14(9)19-3)8-17-12-5-4-11(6-12)15(17)18/h7,11-12H,4-6,8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: HOADGZNINJCQHM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4R)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4R)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72492373
• LogD (pH = 7.4): 1.6184615
• Log P: 1.6753
• Molar Refractivity: 72.7478 cm^3
• Polarizability: 28.119732 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.27
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3