Geometry & MOs

Info

ID:	421164
PubChem CID:	135115492
Reduced:	O2N3C20H27 (1)
Stoich.:	A2B3C20D27 (1)
Weight, g/mol:	354.216809
ΔH_f, kcal/mol:	-38.8
Dipole, Da:	2.6
IP(EA), eV:	-8.3(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C3=NC4=C(C=CC=C4OC)C=C3)CO

DOS

IR

Vibrations