8-benzyl-2-butyl-N,N-dimethyl-2-azaspiro[4.5]decan-8-amine

ID: ALA4552146

Chembl Id: CHEMBL4552146

PubChem CID: 118662042

Max Phase: Preclinical

Molecular Formula: C22H36N2

Molecular Weight: 328.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1

Standard InChI:  InChI=1S/C22H36N2/c1-4-5-16-24-17-15-21(19-24)11-13-22(14-12-21,23(2)3)18-20-9-7-6-8-10-20/h6-10H,4-5,11-19H2,1-3H3

Standard InChI Key:  SJJBITAWEHKMNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552146

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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: 328.54

Molecular Weight (Monoisotopic): 328.2878

AlogP: 4.60

#Rotatable Bonds: 6

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.60

CX LogP: 4.79

CX LogD: -0.81

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.62

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