![CAS 1228631-64-8 tert-butyl 6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228631-64-8.gif)
CAS RN: 1228631-64-8
tert-butyl 6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
- Product code: SSC-026491
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1228631-64-8 / tert-butyl 6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
Basic Information
CAS
1228631-64-8
Multi CAS
No
Molecular Formula
C13H22N2O3
Molecular Weight
254.330000
Exact Mass
254.163043
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CCCNC2=O
InChI
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-6-13(9-15)5-4-7-14-10(13)16/h4-9H2,1-3H3,(H,14,16)
InChIKey
OGAOJDIHLWJCOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.1
TPSA
58.64
LogP / Solubility
WLOGP
1.52
MLOGP
1.35
XLogP3
0.8
Consensus LogP
1.22
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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