Geometry & MOs

Info

ID:

134788

PubChem CID:

51755534

Reduced:

Cl2N2O2C29H44 (1)

Stoich.:

A2B2C2D29E44 (1)

Weight, g/mol:

468.371579

ΔHf, kcal/mol:

-140.16

Dipole, Da:

6.56

IP(EA), eV:

 -9.46(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-hexyl-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide

Drug info:

PubChemData

Smile

CCCCCCN([C@@H](C1=C(C=CC=C1Cl)Cl)C(=O)NC(C)(C)C)C(=O)[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C

DOS

IR

Vibrations