Geometry & MOs

Info

ID:

229433

PubChem CID:

87567637

Reduced:

S4N6O17C64H70 (1)

Stoich.:

A4B6C17D64E70 (1)

Weight, g/mol:

457.133924

ΔHf, kcal/mol:

-505.92

Dipole, Da:

8.29

IP(EA), eV:

 -8.72(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-pyridin-3-yl-8-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC(=C2)CSC[C@H](C(=O)O)N(C(=O)[C@H](CCOC(=O)OC(C)(C)C)N3C=C(N=N3)COC4=CC5=C(C=C4)N=C(S5)S(=O)(=O)NC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C(=O)OC(C)(C)C

DOS

IR

Vibrations