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

• ChemBase ID: 834662
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H28N2O3/c1-28-19-7-3-16(4-8-19)21-15-26(22-17-11-13-25(14-12-17)23(21)22)24(27)18-5-9-20(29-2)10-6-18/h3-10,17,21-23H,11-15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: GYZPCVWYPWRXBH-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3070584
• LogD (pH = 7.4): 2.080239
• Log P: 2.892874
• Molar Refractivity: 112.9045 cm^3
• Polarizability: 43.70076 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.97
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4