Geometry & MOs

Info

ID:

420062

PubChem CID:

135110954

Reduced:

N6O7C39H44 (1)

Stoich.:

A6B7C39D44 (1)

Weight, g/mol:

382.200491

ΔHf, kcal/mol:

-226.14

Dipole, Da:

6.33

IP(EA), eV:

 -8.62(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N1)O)CC3=CNC4=CC=CC=C43)C(=O)C5=CC=C(C=C5)OC(C)C)C6=CC=CC=C6

DOS

IR

Vibrations