Geometry & MOs

Info

ID:

391874

PubChem CID:

135010455

Reduced:

N7C126H127 (1)

Stoich.:

A7B126C127 (1)

Weight, g/mol:

276.102941

ΔHf, kcal/mol:

238.82

Dipole, Da:

2.09

IP(EA), eV:

 -7.64(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R)-2-(6-chloropyridin-3-yl)-7-methyl-7-azaspiro[4.5]dec-3-en-6-one

Drug info:

PubChemData

Smile

CCCCCCN1C2=C(C=C(C=C2)C3=CC=C(C=C3)N4C5=C(C=C(C=C5)C6=CC7=C(C=C6)N(C8=C7C=C(C=C8)C9=CC2=C(C=C9)N(C3=CC=CC=C32)CCCCCC)CCCCCC)C2=C4C=CC(=C2)C2=CC3=C(C=C2)N(C2=C3C=C(C=C2)C2=CC3=C(C=C2)N(C2=CC=CC=C23)CCCCCC)CCCCCC)C2=C1C=CC(=C2)C1=CC2=C(C=C1)N(C1=CC=CC=C12)CCCCCC

DOS

IR

Vibrations