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

ID: ALA4454146

Chembl Id: CHEMBL4454146

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

Alternative Forms

1. Parent:

   

   ALA4454146

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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: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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