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

ID: ALA4454146

PubChem CID: 118662074

Max Phase: Preclinical

Molecular Formula: C21H34N2S

Molecular Weight: 346.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1(c2cccs2)CCC2(CCN(CC3CCCC3)C2)CC1

Standard InChI:  InChI=1S/C21H34N2S/c1-22(2)21(19-8-5-15-24-19)11-9-20(10-12-21)13-14-23(17-20)16-18-6-3-4-7-18/h5,8,15,18H,3-4,6-7,9-14,16-17H2,1-2H3

Standard InChI Key:  GTWAXCUGFVQLLX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.5315   -8.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9359   -9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7449   -9.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1555   -8.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   -7.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360   -7.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870   -7.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2318   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3097   -8.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130   -9.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -7.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5222   -7.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -6.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -8.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -9.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224   -9.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6045   -9.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3298  -10.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049   -9.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5350   -8.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -8.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595   -8.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -9.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -9.6176    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
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 14  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4454146

   ---

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: 346.58

Molecular Weight (Monoisotopic): 346.2443

AlogP: 4.96

#Rotatable Bonds: 4

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: 10.72

CX LogP: 4.76

CX LogD: -0.12

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -0.99

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