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

ID: ALA4466714

Chembl Id: CHEMBL4466714

PubChem CID: 118662183

Max Phase: Preclinical

Molecular Formula: C19H30N2OS

Molecular Weight: 334.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1=O

Standard InChI:  InChI=1S/C19H30N2OS/c1-4-5-13-21-14-12-18(17(21)22)8-10-19(11-9-18,20(2)3)16-7-6-15-23-16/h6-7,15H,4-5,8-14H2,1-3H3

Standard InChI Key:  PLYOHNHGRVMVDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466714

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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: 334.53

Molecular Weight (Monoisotopic): 334.2079

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.21

CX LogP: 3.82

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.96

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