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

• ChemBase ID: 723187
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H32N2O2/c1-3-29-22-8-4-18(5-9-22)16-27-17-23(19-6-10-21(28-2)11-7-19)25-24(27)20-12-14-26(25)15-13-20/h4-11,20,23-25H,3,12-17H2,1-2H3/t23-,24+,25+/m0/s1
• InChIKey: ZYLBIPFSTIAOQP-ISJGIBHGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11875804
• LogD (pH = 7.4): 1.2652822
• Log P: 3.8930864
• Molar Refractivity: 117.324 cm^3
• Polarizability: 46.02493 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -4.5
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6