Geometry & MOs

Info

ID:	82779
PubChem CID:	49856510
Reduced:	PO7C18H27 (1)
Stoich.:	AB7C18D27 (1)
Weight, g/mol:	446.243024
ΔH_f, kcal/mol:	-337.06
Dipole, Da:	2.6
IP(EA), eV:	-8.75(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COCC[C@H]2CC[C@@H](O2)C(=O)CP(=O)(OC)OC

DOS

IR

Vibrations