Geometry & MOs

Info

ID:

437619

PubChem CID:

135226726

Reduced:

FN4O5C28H39 (1)

Stoich.:

AB4C5D28E39 (1)

Weight, g/mol:

553.306433

ΔHf, kcal/mol:

-251.04

Dipole, Da:

3.9

IP(EA), eV:

 -9.22(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1[C@@H](C2CCC1C2)C(=O)N[C@@H](CC3=C(C=C(C=C3)C4CCN(C4)C5COC5)F)C(=O)N

DOS

IR

Vibrations