Geometry & MOs

Info

ID:	418285
PubChem CID:	135104071
Reduced:	OSN3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	2.61
Dipole, Da:	4.42
IP(EA), eV:	-9.01(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=CC(=C2)CNC(=O)[C@]3(C[C@H]4CC[C@@H]3N4)CC5=CSC=N5

DOS

IR

Vibrations