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

• ChemBase ID: 653627
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H28N2O2/c1-15(2)8-9-21-12-17-6-7-18(21)14-22(13-17)20(24)11-16-4-3-5-19(23)10-16/h3-5,8,10,17-18,23H,6-7,9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IZFWTLPVSQGDRP-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17001992
• LogD (pH = 7.4): 1.5728776
• Log P: 2.4695446
• Molar Refractivity: 97.9518 cm^3
• Polarizability: 37.75301 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: 3.23
• LOG S: -3.77
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4