1-(8-benzyl-8-(dimethylamino)-2-azaspiro[4.5]decan-2-yl)ethanone

ID: ALA4539568

Chembl Id: CHEMBL4539568

PubChem CID: 118662169

Max Phase: Preclinical

Molecular Formula: C20H30N2O

Molecular Weight: 314.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1

Standard InChI:  InChI=1S/C20H30N2O/c1-17(23)22-14-13-19(16-22)9-11-20(12-10-19,21(2)3)15-18-7-5-4-6-8-18/h4-8H,9-16H2,1-3H3

Standard InChI Key:  SISGPOYGJXNSCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539568

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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: 314.47

Molecular Weight (Monoisotopic): 314.2358

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.26

CX LogP: 2.69

CX LogD: -0.07

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.57

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