(6RS,9RS)-(+/-)-N-(6,9-Diphenyl-3-azabicyclo[3.2.2]nonan-1-yl)pyrrolidine hydrochloride

ID: ALA3401424

Chembl Id: CHEMBL3401424

PubChem CID: 51349244

Max Phase: Preclinical

Molecular Formula: C24H31ClN2

Molecular Weight: 346.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1ccc(C2CC3(N4CCCC4)CNCC2C(c2ccccc2)C3)cc1

Standard InChI:  InChI=1S/C24H30N2.ClH/c1-3-9-19(10-4-1)21-15-24(26-13-7-8-14-26)16-22(23(21)17-25-18-24)20-11-5-2-6-12-20;/h1-6,9-12,21-23,25H,7-8,13-18H2;1H

Standard InChI Key:  FRIFQMDWNMUATD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 346.52

Molecular Weight (Monoisotopic): 346.2409

AlogP: 4.40

#Rotatable Bonds: 3

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.35

CX LogP: 4.24

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: 0.26

References

1. Seebacher W, Wolkinger V, Faist J, Kaiser M, Brun R, Saf R, Bucar F, Gröblacher B, Brantner A, Merino V, Kalia Y, Scapozza L, Perozzo R, Weis R..  (2015)  Synthesis of 3-azabicyclo[3.2.2]nonanes and their antiprotozoal activities.,  25  (7): [PMID:25746816] [10.1016/j.bmcl.2015.02.044]

Source

Source(1):

• Scientific Literature