![CAS 1774897-11-8 tert-Butyl 2-ethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB22698485.gif)
CAS RN: 1774897-11-8
tert-Butyl 2-ethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250513 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1774897-11-8
- Purity/Analytical Methods: >99.0%
1774897-11-8 / tert-butyl 2-ethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Basic Information
CAS
1774897-11-8
Multi CAS
No
Molecular Formula
C14H23N3O3
Molecular Weight
281.350000
Exact Mass
281.173942
SMILES
CCC1=NC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)N1
InChI
InChI=1S/C14H23N3O3/c1-5-10-15-11(18)14(16-10)6-8-17(9-7-14)12(19)20-13(2,3)4/h5-9H2,1-4H3,(H,15,16,18)
InChIKey
KXWUGJBPQQGCCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.64
TPSA
71
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
0.9
Consensus LogP
1.36
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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