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

• ChemBase ID: 361995
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)c2c(O)cccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C23H26N2O3/c1-28-17-8-6-15(7-9-17)19-14-25(23(27)18-4-2-3-5-20(18)26)21-16-10-12-24(13-11-16)22(19)21/h2-9,16,19,21-22,26H,10-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: WCBXLEYLBJSXTO-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.755944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90032744
• LogD (pH = 7.4): 2.589253
• Log P: 2.8358011
• Molar Refractivity: 108.4222 cm^3
• Polarizability: 41.78937 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.84
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3