Geometry & MOs

Info

ID:

449832

PubChem CID:

135301991

Reduced:

O5F7N9C42H48 (1)

Stoich.:

A5B7C9D42E48 (1)

Weight, g/mol:

311.163377

ΔHf, kcal/mol:

-407.45

Dipole, Da:

5.02

IP(EA), eV:

 -8.7(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(5-ethynylpyridin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-oxolan-2-yl]methanone

Drug info:

PubChemData

Smile

CC(C)([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C#CC2=CN=C(N=C2)N3CCN(CC3)C4COC4)[C@H](CNCC5=C(C=C(C=C5F)/C(=C/N)/C=N/C(F)F)F)O)NC(=O)OC)C(F)(F)F

DOS

IR

Vibrations