1-(1-Aza-bicyclo[2.2.2]oct-2-yl)-2,2-dimethyl-propan-1-ol

ID: ALA4524107

PubChem CID: 155543905

Max Phase: Preclinical

Molecular Formula: C12H23NO

Molecular Weight: 197.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H23NO/c1-12(2,3)11(14)10-8-9-4-6-13(10)7-5-9/h9-11,14H,4-8H2,1-3H3/t10-,11-/m0/s1

Standard InChI Key:  NIYKEYPULGWIQY-QWRGUYRKSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  1  0  0  0  0  0999 V2000
    5.8850   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995   -5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   -6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   -6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -6.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -5.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -6.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850   -5.0443    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  1  1  0
  6  2  1  0
  2  7  1  0
  8  5  1  0
  3  9  1  1
 10  8  1  0
  8 11  1  0
 12  4  1  0
 13  4  1  0
 14  4  1  0
  7 11  1  0
  6 10  1  0
  1 15  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4524107

   ---

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: 197.32

Molecular Weight (Monoisotopic): 197.1780

AlogP: 1.88

#Rotatable Bonds: 1

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: ┄

CX Basic pKa: 9.93

CX LogP: 1.91

CX LogD: -0.58

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: 0.78

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