5'-ethylspiro[adamantane-2,2'-pyrrolidine]

ID: ALA1171000

PubChem CID: 49798091

Max Phase: Preclinical

Molecular Formula: C15H25N

Molecular Weight: 219.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCC2(N1)C1CC3CC(C1)CC2C3

Standard InChI:  InChI=1S/C15H25N/c1-2-14-3-4-15(16-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-14,16H,2-9H2,1H3

Standard InChI Key:  JJOUOPDSZFMWGO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 19  0  0  0  0  0  0  0  0999 V2000
    2.3013  -12.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721  -12.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915  -13.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397  -13.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427  -14.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840  -14.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430  -14.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912  -14.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957  -15.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390  -14.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403  -13.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969  -13.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753  -13.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154  -13.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643  -13.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  1  0
  2  3  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
  8 12  1  0
  7 14  1  0
 11  5  1  0
  5 13  1  0
 13 14  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1171000

   5'-Ethylspiro[adamantane-2,2'-pyrrolidine]

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: 219.37

Molecular Weight (Monoisotopic): 219.1987

AlogP: 3.34

#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: 12.19

CX LogP: 3.25

CX LogD: 0.02

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: 1.09

References

1. Eleftheratos S, Spearpoint P, Ortore G, Kolocouris A, Martinelli A, Martin S, Hay A..  (2010)  Interaction of aminoadamantane derivatives with the influenza A virus M2 channel-docking using a pore blocking model.,  20  (14): [PMID:20570509] [10.1016/j.bmcl.2010.05.049]

Source

Source(1):

• Scientific Literature