Geometry & MOs

Info

ID:

325876

PubChem CID:

126685375

Reduced:

ClFSN4O6C33H46 (1)

Stoich.:

ABCD4E6F33G46 (1)

Weight, g/mol:

594.28853

ΔHf, kcal/mol:

-300.02

Dipole, Da:

6.93

IP(EA), eV:

 -8.92(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(2-propan-2-yloxypyrimidin-5-yl)propanamide

Drug info:

PubChemData

Smile

CCCS(=O)(=O)N1CCNC[C@@H]1CCC2=C(C=CC=C2F)NC(=O)[C@H]([C@H](C3CCC(CC3)OC)C4=CC=C(C=C4)Cl)NC(=O)OC

DOS

IR

Vibrations