Geometry & MOs

Info

ID:

415307

PubChem CID:

135088301

Reduced:

O6N7C40H47 (1)

Stoich.:

A6B7C40D47 (1)

Weight, g/mol:

356.184841

ΔHf, kcal/mol:

-183.36

Dipole, Da:

6.32

IP(EA), eV:

 -8.8(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)NCCN([C@@H](C(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(=O)C4=CC(=C(C=C4)N5CCOCC5)C)CC6=CC=CC=C6

DOS

IR

Vibrations