Geometry & MOs

Info

ID:

299213

PubChem CID:

117680418

Reduced:

N4O6C41H44 (1)

Stoich.:

A4B6C41D44 (1)

Weight, g/mol:

417.262757

ΔHf, kcal/mol:

-157.23

Dipole, Da:

6.64

IP(EA), eV:

 -8.55(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

C1CN2CCC1[C@H](C2)OC(=O)NC(C3=CC=CC=C3)C4=CC(=CC=C4)OCC5=CC=CC(=C5)CCNC[C@@H](C6=C7C=CC(=O)NC7=C(C=C6)O)O

DOS

IR

Vibrations