![CAS 2110507-78-1 ethyl 6-benzyl-6-azaspiro[3.4]octane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2110507-78-1.png)
CAS RN: 2110507-78-1
ethyl 6-benzyl-6-azaspiro[3.4]octane-8-carboxylate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260407 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2110507-78-1
- Purity/Analytical Methods: >99.0%
2110507-78-1 / ethyl 6-benzyl-6-azaspiro[3.4]octane-8-carboxylate
Basic Information
CAS
2110507-78-1
Multi CAS
No
Molecular Formula
C17H23NO2
Molecular Weight
273.370000
Exact Mass
273.172879
SMILES
CCOC(=O)C1CN(CC12CCC2)CC3=CC=CC=C3
InChI
InChI=1S/C17H23NO2/c1-2-20-16(19)15-12-18(13-17(15)9-6-10-17)11-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKey
YBEPLKQAFPYSOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
78.13
TPSA
29.54
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
2.9
Consensus LogP
2.76
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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