{4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenyl}methanol

• ChemBase ID: 458742
• 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)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-15-16-6-8-19(9-7-16)23(27)25-14-20(17-4-2-1-3-5-17)22-21(25)18-10-12-24(22)13-11-18/h1-9,18,20-22,26H,10-15H2/t20-,21+,22+/m0/s1
• InChIKey: BPMHMXKOCDUAHD-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenyl}methanol
• IUPAC Traditional name: {4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenyl}methanol
• Synonyms: (4-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26718265
• LogD (pH = 7.4): 1.5051242
• Log P: 2.440867
• Molar Refractivity: 106.794 cm^3
• Polarizability: 41.127518 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: 1.78
• LOG S: -3.36
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3