Geometry & MOs

Info

ID:

448278

PubChem CID:

135289832

Reduced:

S3N8O19C45H52 (1)

Stoich.:

A3B8C19D45E52 (1)

Weight, g/mol:

397.247775

ΔHf, kcal/mol:

-618.49

Dipole, Da:

10.8

IP(EA), eV:

 -9.48(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S)-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

Drug info:

PubChemData

Smile

CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C

DOS

IR

Vibrations