Geometry & MOs

Info

ID:

127588

PubChem CID:

51007606

Reduced:

N3O36C55H83 (1)

Stoich.:

A3B36C55D83 (1)

Weight, g/mol:

619.236847

ΔHf, kcal/mol:

-1566.12

Dipole, Da:

12.24

IP(EA), eV:

 -8.69(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5R)-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC[C@H]3[C@H]4[C@H]([C@@H]([C@@H](O3)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@H]([C@@H]([C@@H]9O)O)O[C@H]1[C@@H](O[C@@H](O4)[C@H]([C@@H]1O)O)CO)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations