Geometry & MOs

Info

ID:	306447
PubChem CID:	125011762
Reduced:	O3N4C22H32 (1)
Stoich.:	A3B4C22D32 (1)
Weight, g/mol:	400.247441
ΔH_f, kcal/mol:	-129.82
Dipole, Da:	8.14
IP(EA), eV:	-8.98(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,6-dimethyl-2-[(3S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]pyrimidin-5-yl]-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)[C@@H]2CCN(C2)C(=O)[C@@H]3CCCO3)C)CC(=O)N4CCCCC4

DOS

IR

Vibrations