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

• ChemBase ID: 339017
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CCOCCC
• Canonical SMILES: CCCOCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O2/c1-3-13-25-14-12-23-15-19(16-4-6-18(24-2)7-5-16)21-20(23)17-8-10-22(21)11-9-17/h4-7,17,19-21H,3,8-15H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: IFKIQRVZYLOKBJ-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9016038
• LogD (pH = 7.4): 0.43882763
• Log P: 2.8018315
• Molar Refractivity: 101.8157 cm^3
• Polarizability: 40.115746 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -3.18
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7