Geometry & MOs

Info

ID:

423291

PubChem CID:

135119240

Reduced:

O3N4C20H27 (2)

Stoich.:

A3B4C20D27 (2)

Weight, g/mol:

325.179027

ΔHf, kcal/mol:

-221.53

Dipole, Da:

12.41

IP(EA), eV:

 -8.59(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-propan-2-ylphenyl)methanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)C)C)CC2=CC=CC=C2)C(=O)CCC3=C(N(N=C3C)C)C)C4=CC=CC=C4

DOS

IR

Vibrations