Geometry & MOs

Info

ID:	82519
PubChem CID:	49856130
Reduced:	O2N5C20H31 (1)
Stoich.:	A2B5C20D31 (1)
Weight, g/mol:	449.279075
ΔH_f, kcal/mol:	-59.03
Dipole, Da:	7.26
IP(EA), eV:	-8.21(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-2-[(2R)-2-[(1S,3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]propoxy]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H](C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)[C@@H](C)COCC(=O)NC

DOS

IR

Vibrations