Geometry & MOs

Info

ID:	49707
PubChem CID:	11533612
Reduced:	O4N5C29H31 (1)
Stoich.:	A4B5C29D31 (1)
Weight, g/mol:	514.205497
ΔH_f, kcal/mol:	-57.69
Dipole, Da:	8.44
IP(EA), eV:	-8.32(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-4-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=NC=NC3=C2C(=CC=C3)OC[C@H]4CCCN4C(=O)COC)OCC5=CC=CC=N5

DOS

IR

Vibrations