Geometry & MOs

Info

ID:	416052
PubChem CID:	135089057
Reduced:	ClN3O5C18H22 (1)
Stoich.:	AB3C5D18E22 (1)
Weight, g/mol:	363.194677
ΔH_f, kcal/mol:	-144.77
Dipole, Da:	2.32
IP(EA), eV:	-9.29(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

Drug info:

PubChemData

Smile

COCCNC1=NOC(=C1C(=O)N2CC[C@@H]([C@H](C2)O)O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations