Geometry & MOs

Info

ID:	449975
PubChem CID:	135302899
Reduced:	O2N3C29H39 (1)
Stoich.:	A2B3C29D39 (1)
Weight, g/mol:	387.180758
ΔH_f, kcal/mol:	-46.6
Dipole, Da:	4.64
IP(EA), eV:	-8.5(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC=C1C)[C@@H]([C@H](C)NC(=O)[C@H]2CCC(CCC23CC3)/C(=C/C=C)/C4=C(NC=C4)C)O

DOS

IR

Vibrations