Geometry & MOs

Info

ID:	421223
PubChem CID:	135115615
Reduced:	NSCl2O3C16H21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-148.75
Dipole, Da:	2.97
IP(EA), eV:	-9.64(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1S(=O)(=O)N2CCC[C@@]3(C2)CCC[C@H]3O)Cl)Cl

DOS

IR

Vibrations