2-butyl-N,N-dimethyl-8-(thiophen-2-yl)-2-azaspiro[4.5]decan-8-amine

ID: ALA4476510

PubChem CID: 118662291

Max Phase: Preclinical

Molecular Formula: C19H32N2S

Molecular Weight: 320.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1

Standard InChI:  InChI=1S/C19H32N2S/c1-4-5-13-21-14-12-18(16-21)8-10-19(11-9-18,20(2)3)17-7-6-15-22-17/h6-7,15H,4-5,8-14,16H2,1-3H3

Standard InChI Key:  JZDAXBWFVCWENT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.1848   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5893   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3982   -3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8088   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5893   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   -2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9630   -3.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846   -2.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1671   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846   -3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757   -3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -3.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578   -4.1964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -4.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  4 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476510

   ---

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: 320.55

Molecular Weight (Monoisotopic): 320.2286

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.35

CX LogP: 4.42

CX LogD: -0.16

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.10

References

1. Rosse G..  (2016)  Treatment of Pain with Spirocylic Cyclohexane Derivatives Having Dual Specificity for ORL-1 and μ-Opioid Receptors.,  7  (9): [PMID:27660683] [10.1021/acsmedchemlett.6b00277]

Source

Source(1):

• Scientific Literature