2-(4-Chloro-phenyl)-7-aza-bicyclo[2.2.1]heptane

ID: ALA135897

Cas Number: 1824382-94-6

PubChem CID: 44355469

Max Phase: Preclinical

Molecular Formula: C12H14ClN

Molecular Weight: 207.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C2CC3CCC2N3)cc1

Standard InChI:  InChI=1S/C12H14ClN/c13-9-3-1-8(2-4-9)11-7-10-5-6-12(11)14-10/h1-4,10-12,14H,5-7H2

Standard InChI Key:  ONGUNCXEJINACZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -2.4958   -0.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  3  1  0
  6  4  1  0
  7  2  1  0
  8  5  2  0
  9  5  1  0
 10  4  1  0
 11 12  1  0
 12  9  2  0
 13  8  1  0
 14 11  1  0
 10  7  1  0
  6  3  1  0
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA135897

   2-(4-Chlorophenyl)-7-azabicyclo[2.2.1]heptane

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: 207.70

Molecular Weight (Monoisotopic): 207.0815

AlogP: 2.95

#Rotatable Bonds: 1

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.71

CX LogP: 2.84

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: 0.90

References

1. Horti AG, Scheffel U, Kimes AS, Musachio JL, Ravert HT, Mathews WB, Zhan Y, Finley PA, London ED, Dannals RF..  (1998)  Synthesis and evaluation of N-[11C]methylated analogues of epibatidine as tracers for positron emission tomographic studies of nicotinic acetylcholine receptors.,  41  (22): [PMID:9784094] [10.1021/jm980233p]

Source

Source(1):

• Scientific Literature