Geometry & MOs

Info

ID:	415686
PubChem CID:	135088685
Reduced:	N2O2C21H32 (1)
Stoich.:	A2B2C21D32 (1)
Weight, g/mol:	344.196074
ΔH_f, kcal/mol:	-84.27
Dipole, Da:	4.89
IP(EA), eV:	-8.39(0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)CC3=C(C=C4CCCC4=C3)OC)CO

DOS

IR

Vibrations