Geometry & MOs

Info

ID:

127285

PubChem CID:

50997210

Reduced:

SO5N6C40H44 (1)

Stoich.:

AB5C6D40E44 (1)

Weight, g/mol:

461.213698

ΔHf, kcal/mol:

-130.16

Dipole, Da:

4.86

IP(EA), eV:

 -9.0(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(1,3-thiazol-4-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CN1CC(=O)N2C[C@@H](C[C@H]2CSC3=CC=CC(=C3)C(=O)N([C@H](CCC1=O)C(=O)NCC4=CC5=CC=CC=C5C=C4)C)NC(=O)CCC6=CC=NC=C6

DOS

IR

Vibrations