(1-Aza-bicyclo[2.2.2]oct-2-yl)-phenyl-methanol

ID: ALA4524101

PubChem CID: 23253641

Max Phase: Preclinical

Molecular Formula: C14H19NO

Molecular Weight: 217.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@H](c1ccccc1)[C@@H]1CC2CCN1CC2

Standard InChI:  InChI=1S/C14H19NO/c16-14(12-4-2-1-3-5-12)13-10-11-6-8-15(13)9-7-11/h1-5,11,13-14,16H,6-10H2/t13-,14+/m0/s1

Standard InChI Key:  PWPTXBISWPQFLV-UONOGXRCSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  1  0  0  0  0  0999 V2000
    7.5631   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776   -2.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487   -2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776   -4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487   -2.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494   -2.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  2  5  1  0
  6  2  1  0
  7  3  1  0
  8  4  1  0
  3  9  1  1
 10  8  1  0
  8 11  1  0
 12  7  2  0
 13  7  1  0
 14 13  2  0
 15 12  1  0
 16 14  1  0
  5 11  1  0
  6 10  1  0
 16 15  2  0
  1 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4524101

   (R)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 217.31

Molecular Weight (Monoisotopic): 217.1467

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 8.97

CX LogP: 2.01

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: 0.48

References

1. Nelson PH, Strosberg AM, Untch KG..  (1980)  Mono- and diaryl-2-quinuclidinylcarbinols with local anesthetic and antiarrhythmic activity.,  23  (2): [PMID:7359531] [10.1021/jm00176a014]

Source

Source(1):

• Scientific Literature