Geometry & MOs

Info

ID:	414438
PubChem CID:	135087396
Reduced:	NSO4C17H25 (1)
Stoich.:	ABC4D17E25 (1)
Weight, g/mol:	368.23246
ΔH_f, kcal/mol:	-172.2
Dipole, Da:	7.36
IP(EA), eV:	-9.34(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)N2CCC[C@]3(C2)CCC[C@H]3O)OC

DOS

IR

Vibrations