1-(8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl)butan-1-one

ID: ALA4463703

Chembl Id: CHEMBL4463703

PubChem CID: 118662309

Max Phase: Preclinical

Molecular Formula: C21H32N2O

Molecular Weight: 328.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=O)N1CCC2(CCC(c3ccccc3)(N(C)C)CC2)C1

Standard InChI:  InChI=1S/C21H32N2O/c1-4-8-19(24)23-16-15-20(17-23)11-13-21(14-12-20,22(2)3)18-9-6-5-7-10-18/h5-7,9-10H,4,8,11-17H2,1-3H3

Standard InChI Key:  XEFUCVUEFXVJSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463703

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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: 328.50

Molecular Weight (Monoisotopic): 328.2515

AlogP: 4.04

#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: 3.55

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.53

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