Geometry & MOs

Info

ID:	419605
PubChem CID:	135108539
Reduced:	N6O6C31H48 (1)
Stoich.:	A6B6C31D48 (1)
Weight, g/mol:	324.119796
ΔH_f, kcal/mol:	-286.33
Dipole, Da:	7.4
IP(EA), eV:	-8.8(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol

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)N1)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)[C@@H]3CCCN3)C(C)C

DOS

IR

Vibrations