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

ID: ALA4524108

PubChem CID: 155543917

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@H](c1ccco1)[C@@H]1CC2CCN1CC2

Standard InChI:  InChI=1S/C12H17NO2/c14-12(11-2-1-7-15-11)10-8-9-3-5-13(10)6-4-9/h1-2,7,9-10,12,14H,3-6,8H2/t10-,12-/m0/s1

Standard InChI Key:  QBWCUBLBBWIIFI-JQWIXIFHSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.3250   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -6.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -6.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -7.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  1  1  0
  7  4  2  0
  2  8  1  0
  9  2  1  0
 10  5  1  0
 11  7  1  0
  3 12  1  1
 13  6  1  0
 13 14  1  0
 15 13  1  0
  9 15  1  0
  8 14  1  0
 10 11  2  0
  1 16  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4524108

   ---

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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 1.80

#Rotatable Bonds: 2

Polar Surface Area: 36.61

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: 8.57

CX LogP: 1.07

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: 0.02

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