![CAS 1552151-99-1 tert-Butyl2-(4-tert-butylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1552151-99-1.gif)
CAS RN: 1552151-99-1
tert-Butyl2-(4-tert-butylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 100mg / 500mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1552151-99-1
- Purity/Analytical Methods: >99.0%
1552151-99-1 / tert-butyl 3-(4-tert-butylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
Basic Information
CAS
1552151-99-1
Multi CAS
No
Molecular Formula
C22H31N3O3
Molecular Weight
385.500000
Exact Mass
385.236542
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC3(CCN(CC3)C(=O)OC(C)(C)C)NC2=O
InChI
InChI=1S/C22H31N3O3/c1-20(2,3)16-9-7-15(8-10-16)17-18(26)24-22(23-17)11-13-25(14-12-22)19(27)28-21(4,5)6/h7-10H,11-14H2,1-6H3,(H,24,26)
InChIKey
SUZDDQZDCHODLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.59
TPSA
71
LogP / Solubility
WLOGP
3.63
MLOGP
3.22
XLogP3
3.8
Consensus LogP
3.55
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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