![CAS 479636-65-2 8-tert-butyl 3-ethyl 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/479636-65-2.gif)
CAS RN: 479636-65-2
8-tert-butyl 3-ethyl 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate
- Product code: SSC-154943
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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
479636-65-2 / 8-O-tert-butyl 3-O-ethyl 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate
Basic Information
CAS
479636-65-2
Multi CAS
No
Molecular Formula
C15H24N2O5
Molecular Weight
312.360000
Exact Mass
312.168522
InChI
InChI=1S/C15H24N2O5/c1-5-20-12(18)11-10-15(22-16-11)6-8-17(9-7-15)13(19)21-14(2,3)4/h5-10H2,1-4H3
InChIKey
REZWEKFBSWCVEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
79.54
TPSA
77.43
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
1.7
Consensus LogP
1.89
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
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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