Geometry & MOs

Info

ID:	420799
PubChem CID:	135114825
Reduced:	O5N9C40H51 (1)
Stoich.:	A5B9C40D51 (1)
Weight, g/mol:	339.194677
ΔH_f, kcal/mol:	-133.78
Dipole, Da:	5.63
IP(EA), eV:	-9.45(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)CCC4=C(N5C(=NC=N5)N=C4C)C

DOS

IR

Vibrations