Geometry & MOs

Info

ID:

80173

PubChem CID:

49833394

Reduced:

N2P2O23C90H170 (1)

Stoich.:

A2B2C23D90E170 (1)

Weight, g/mol:

495.309707

ΔHf, kcal/mol:

-1346.61

Dipole, Da:

6.5

IP(EA), eV:

 -8.59(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,3R,4R)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)CP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)CP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O

DOS

IR

Vibrations