2-methyl-6-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase ID: 524910
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cccc(c1O)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-15-6-5-9-18(22(15)26)23(27)25-14-19(16-7-3-2-4-8-16)21-20(25)17-10-12-24(21)13-11-17/h2-9,17,19-21,26H,10-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: NJZXGZQDLHZBEK-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.717702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.416597
• LogD (pH = 7.4): 3.162273
• Log P: 3.540945
• Molar Refractivity: 107.0002 cm^3
• Polarizability: 41.043293 Å^3
• Polar Surface Area: 43.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.19
• Polar Surface Area: 43.78 Å^2