3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1,2-diol

• ChemBase ID: 357346
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2c(c(O)ccc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1O)O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-19-8-4-7-18(20(19)25)21(26)23-13-16-9-10-17(23)14-22(12-16)11-15-5-2-1-3-6-15/h1-8,16-17,24-25H,9-14H2/t16-,17+/m0/s1
• InChIKey: KAODOMVUFOFWBL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1,2-diol
• IUPAC Traditional name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1,2-diol
• Synonyms: 3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,2-benzenediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.661545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7357148
• LogD (pH = 7.4): 2.4483595
• Log P: 2.789062
• Molar Refractivity: 101.3757 cm^3
• Polarizability: 38.763893 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.26
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3