3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]benzoic acid

• ChemBase ID: 762180
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(Cc2cc(C(=O)O)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: OC(=O)c1cccc(c1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C16H21NO2/c18-16(19)15-6-2-5-14(8-15)11-17-9-12-3-1-4-13(7-12)10-17/h2,5-6,8,12-13H,1,3-4,7,9-11H2,(H,18,19)
• InChIKey: BQAOYZGSAYBHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]benzoic acid
• IUPAC Traditional name: 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]benzoic acid
• Synonyms: 3-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylmethyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9561634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3974035
• LogD (pH = 7.4): 0.38872033
• Log P: 0.403787
• Molar Refractivity: 75.7409 cm^3
• Polarizability: 29.289278 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.0
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3