3-[(2R,3R,6R)-5-[(2E)-3-phenylprop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 671905
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)C/C=C/c1ccccc1)C1CCN2CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H28N2O/c27-21-10-4-9-20(16-21)22-17-26(13-5-8-18-6-2-1-3-7-18)23-19-11-14-25(15-12-19)24(22)23/h1-10,16,19,22-24,27H,11-15,17H2/b8-5+/t22-,23+,24+/m0/s1
• InChIKey: LSTMYYMIBBKPBG-DDAQEBKQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52744246
• LogD (pH = 7.4): 2.007344
• Log P: 3.7232928
• Molar Refractivity: 111.9485 cm^3
• Polarizability: 43.30605 Å^3
• Polar Surface Area: 26.71 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: 3.46
• LOG S: -3.19
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4