Geometry & MOs

Info

ID:

127726

PubChem CID:

51012838

Reduced:

O5C13H16 (3)

Stoich.:

A5B13C16 (3)

Weight, g/mol:

403.1959

ΔHf, kcal/mol:

-676.09

Dipole, Da:

7.82

IP(EA), eV:

 -9.8(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S,5S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@]2([C@@H]([C@@H]1OC(=O)C3=CC=CC=C3)[C@@H]([C@]4(C[C@H]5[C@@H]([C@H](C(C5=O)(C)C)OC(=O)C)[C@]([C@@H]2OC(=O)C)([C@@H]4OC(=O)C)C)OC(=O)C)OC(=O)CC(=O)C)O

DOS

IR

Vibrations