Geometry & MOs

Info

ID:	51326
PubChem CID:	12013973
Reduced:	NO3C30H33 (1)
Stoich.:	AB3C30D33 (1)
Weight, g/mol:	457.261694
ΔH_f, kcal/mol:	-22.75
Dipole, Da:	2.82
IP(EA), eV:	-8.35(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,6S,7S)-4-[(2S,5S)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one

Drug info:

PubChemData

Smile

C1C[C@@H](N([C@H]1COCC2=CC=CC=C2)C3=C[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5)COCC6=CC=CC=C6

DOS

IR

Vibrations