![CAS 2001507-82-8 benzyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2001507-82-8.png)
CAS RN: 2001507-82-8
benzyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250302 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2001507-82-8
- Purity/Analytical Methods: >99.0%
2001507-82-8 / benzyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
2001507-82-8
Multi CAS
No
Molecular Formula
C16H19NO4
Molecular Weight
289.330000
Exact Mass
289.131408
SMILES
C1CN(CCC12CC(=O)CO2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H19NO4/c18-14-10-16(21-12-14)6-8-17(9-7-16)15(19)20-11-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKey
BMGFDEMBJGUIFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
75.74
TPSA
55.84
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
1.4
Consensus LogP
1.82
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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