Geometry & MOs

Info

ID:

418593

PubChem CID:

135106018

Reduced:

SN6O9C37H50 (1)

Stoich.:

AB6C9D37E50 (1)

Weight, g/mol:

393.177645

ΔHf, kcal/mol:

-374.99

Dipole, Da:

3.68

IP(EA), eV:

 -9.45(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-4-(pyridin-2-ylmethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)CC3=CC=C(C=C3)S(=O)(=O)C)CC4=CC=CC=C4)[C@@H](C)O

DOS

IR

Vibrations