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

• ChemBase ID: 515552
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H30N2O2/c1-27-20-9-7-17(8-10-20)21-16-26(15-19-5-3-4-6-22(19)28-2)23-18-11-13-25(14-12-18)24(21)23/h3-10,18,21,23-24H,11-16H2,1-2H3/t21-,23+,24+/m0/s1
• InChIKey: IWCXOSTXZMIALD-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17429464
• LogD (pH = 7.4): 1.0449826
• Log P: 3.5362785
• Molar Refractivity: 112.5754 cm^3
• Polarizability: 44.18006 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -3.95
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5