1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 865991
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-21-10-7-17(8-11-21)12-22(26)24-15-19-6-9-20(16-24)23(14-19)13-18-4-2-1-3-5-18/h1-5,7-8,10-11,19-20,25H,6,9,12-16H2/t19-,20-/m1/s1
• InChIKey: UAWMCSLASNXRQM-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12297587
• LogD (pH = 7.4): 1.8469157
• Log P: 2.821753
• Molar Refractivity: 103.4462 cm^3
• Polarizability: 40.225822 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -3.63
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4