2-(3-hydroxyphenyl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 550685
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-19-8-4-5-16(13-19)14-21(27)25-15-20(17-6-2-1-3-7-17)23-22(25)18-9-11-24(23)12-10-18/h1-8,13,18,20,22-23,26H,9-12,14-15H2/t20-,22-,23-/m1/s1
• InChIKey: YFBRIFOAEKTSTF-YMPZKCBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 3-{2-oxo-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4798565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.048949696
• LogD (pH = 7.4): 1.8038214
• Log P: 2.6461635
• Molar Refractivity: 106.0104 cm^3
• Polarizability: 41.33778 Å^3
• Polar Surface Area: 43.78 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: 3.22
• LOG S: -4.01
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3