Geometry & MOs

Info

ID:	423545
PubChem CID:	135119705
Reduced:	N3O4C18H21 (1)
Stoich.:	A3B4C18D21 (1)
Weight, g/mol:	347.130363
ΔH_f, kcal/mol:	-101.42
Dipole, Da:	3.15
IP(EA), eV:	-9.01(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-1-[5-(methylsulfonylmethyl)pyridin-2-yl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

COC1=CC(=CC=C1)OCC(=O)N2C[C@H]([C@@H](C2)O)CC3=NC=CN=C3

DOS

IR

Vibrations