Geometry & MOs

Info

ID:	420156
PubChem CID:	135111463
Reduced:	N3O4C23H31 (1)
Stoich.:	A3B4C23D31 (1)
Weight, g/mol:	340.189926
ΔH_f, kcal/mol:	-149.72
Dipole, Da:	2.28
IP(EA), eV:	-9.15(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

Drug info:

PubChemData

Smile

CC1=CC(=NN1CC2=CC=C(C=C2)C(=O)N3CCC4(CC3)C[C@]([C@H](CO4)O)(C)O)C

DOS

IR

Vibrations