8-benzyl-2-butyl-8-(dimethylamino)-2-azaspiro[4.5]decan-1-one

ID: ALA4578716

Chembl Id: CHEMBL4578716

PubChem CID: 118662129

Max Phase: Preclinical

Molecular Formula: C22H34N2O

Molecular Weight: 342.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H34N2O/c1-4-5-16-24-17-15-21(20(24)25)11-13-22(14-12-21,23(2)3)18-19-9-7-6-8-10-19/h6-10H,4-5,11-18H2,1-3H3

Standard InChI Key:  MPSGWGHFIVPXRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4578716

   ---

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: 342.53

Molecular Weight (Monoisotopic): 342.2671

AlogP: 4.12

#Rotatable Bonds: 6

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: 9.95

CX LogP: 4.20

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.52

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