3-[(2R,3R,6R)-5-[(4-ethoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 825438
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C24H30N2O2/c1-2-28-21-8-6-17(7-9-21)15-26-16-22(19-4-3-5-20(27)14-19)24-23(26)18-10-12-25(24)13-11-18/h3-9,14,18,22-24,27H,2,10-13,15-16H2,1H3/t22-,23+,24+/m0/s1
• InChIKey: POTIWUZQSILGBL-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[(4-ethoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[(4-ethoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(4-ethoxybenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.297161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.075602636
• LogD (pH = 7.4): 1.3052285
• Log P: 3.199762
• Molar Refractivity: 112.8417 cm^3
• Polarizability: 44.106724 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.26
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5