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

ID: ALA4458273

Chembl Id: CHEMBL4458273

PubChem CID: 118662460

Max Phase: Preclinical

Molecular Formula: C23H34N2O

Molecular Weight: 354.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)CC3CCC3)C2)CC1

Standard InChI:  InChI=1S/C23H34N2O/c1-24(2)23(20-9-4-3-5-10-20)13-11-22(12-14-23)15-16-25(18-22)21(26)17-19-7-6-8-19/h3-5,9-10,19H,6-8,11-18H2,1-2H3

Standard InChI Key:  WKYUBQRUXDYGNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458273

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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: 354.54

Molecular Weight (Monoisotopic): 354.2671

AlogP: 4.43

#Rotatable Bonds: 4

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: 9.93

CX LogP: 3.82

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.50

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