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

• ChemBase ID: 509140
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c1-24-18-4-2-15(3-5-18)19-14-23(17-8-12-25-13-9-17)20-16-6-10-22(11-7-16)21(19)20/h2-5,16-17,19-21H,6-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: ZSEXADPTURXBPI-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9295063
• LogD (pH = 7.4): -1.4916797
• Log P: 1.9306628
• Molar Refractivity: 99.9751 cm^3
• Polarizability: 39.38273 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -4.02
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3