1-(8-cyclopentyl-8-(dimethylamino)-2-azaspiro[4.5]decan-2-yl)-2-cyclopropylethanone

ID: ALA4460776

Chembl Id: CHEMBL4460776

PubChem CID: 118662117

Max Phase: Preclinical

Molecular Formula: C21H36N2O

Molecular Weight: 332.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1(C2CCCC2)CCC2(CCN(C(=O)CC3CC3)C2)CC1

Standard InChI:  InChI=1S/C21H36N2O/c1-22(2)21(18-5-3-4-6-18)11-9-20(10-12-21)13-14-23(16-20)19(24)15-17-7-8-17/h17-18H,3-16H2,1-2H3

Standard InChI Key:  ADQGCAIBDMFHAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460776

   ---

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: 332.53

Molecular Weight (Monoisotopic): 332.2828

AlogP: 4.07

#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: 11.06

CX LogP: 3.32

CX LogD: 0.05

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -0.41

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