Geometry & MOs

Info

ID:

226620

PubChem CID:

87544441

Reduced:

BrN2F3O3C23H26 (2)

Stoich.:

AB2C3D3E23F26 (2)

Weight, g/mol:

956.566315

ΔHf, kcal/mol:

-538.44

Dipole, Da:

4.65

IP(EA), eV:

 -9.05(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[[(2R)-oxolan-2-yl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN[C@H]2C[C@](OC3=C2C=C(C=C3)Br)(C)C(F)(F)F)O.CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN[C@H]2C[C@@](OC3=C2C=C(C=C3)Br)(C)C(F)(F)F)O

DOS

IR

Vibrations