5-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-2-methylphenol

• ChemBase ID: 733405
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C16H21NO2/c1-11-5-6-14(8-15(11)18)16(19)17-9-12-3-2-4-13(7-12)10-17/h5-6,8,12-13,18H,2-4,7,9-10H2,1H3
• InChIKey: ZUHZGVHQDDRZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-2-methylphenol
• IUPAC Traditional name: 5-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-2-methylphenol
• Synonyms: 5-[(1R*,5R*)-3-azabicyclo[3.3.1]non-3-ylcarbonyl]-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1977825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0421622
• LogD (pH = 7.4): 3.035427
• Log P: 3.042249
• Molar Refractivity: 75.8359 cm^3
• Polarizability: 28.801773 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -2.67
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1