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

• ChemBase ID: 845923
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H30N2O2/c1-27-20-8-6-18(7-9-20)22-16-26(15-17-4-3-5-21(14-17)28-2)23-19-10-12-25(13-11-19)24(22)23/h3-9,14,19,22-24H,10-13,15-16H2,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: YMHAASJHRQEMKK-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(3-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): -0.22307533
• LogD (pH = 7.4): 0.92956394
• Log P: 3.5362785
• Molar Refractivity: 112.5754 cm^3
• Polarizability: 44.179848 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