2-methyl-4-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase ID: 670565
• 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)c1cc(c(cc1)O)C
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C23H26N2O2/c1-15-13-18(7-8-20(15)26)23(27)25-14-19(16-5-3-2-4-6-16)22-21(25)17-9-11-24(22)12-10-17/h2-8,13,17,19,21-22,26H,9-12,14H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: XGZUAWKACRMTLN-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-4-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• Synonyms: 2-methyl-4-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.940861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.693327
• LogD (pH = 7.4): 2.4493265
• Log P: 2.9485533
• Molar Refractivity: 107.0002 cm^3
• Polarizability: 41.040615 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.88
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2