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

• ChemBase ID: 561855
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-26-20-9-7-18(8-10-20)21-16-25(15-17-5-3-2-4-6-17)22-19-11-13-24(14-12-19)23(21)22/h2-10,19,21-23H,11-16H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: OWDLSLBFQZZDPQ-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-benzyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-benzyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-benzyl-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11711512
• LogD (pH = 7.4): 0.7674742
• Log P: 3.6939497
• Molar Refractivity: 106.1122 cm^3
• Polarizability: 41.689045 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.8
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4