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

• ChemBase ID: 851972
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)c2c(O)cccc2)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C23H26N2O2/c1-15-6-8-16(9-7-15)19-14-25(23(27)18-4-2-3-5-20(18)26)21-17-10-12-24(13-11-17)22(19)21/h2-9,17,19,21-22,26H,10-14H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: YPAJNEHJDLCAMK-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.836154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4204428
• LogD (pH = 7.4): 3.1153638
• Log P: 3.4051895
• Molar Refractivity: 107.0002 cm^3
• Polarizability: 41.04208 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: 3.43
• LOG S: -4.19
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2