![CAS 1251008-96-4 8-Benzyl 11-Tert-Butyl 2-Oxo-1,8,11-Triazaspiro[5.6]Dodecane-8,11-Dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251008-96-4.gif)
CAS RN: 1251008-96-4
8-Benzyl 11-Tert-Butyl 2-Oxo-1,8,11-Triazaspiro[5.6]Dodecane-8,11-Dicarboxylate
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.20250811 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251008-96-4
- Purity/Analytical Methods: >99.0%
1251008-96-4 / 11-O-benzyl 8-O-tert-butyl 2-oxo-1,8,11-triazaspiro[5.6]dodecane-8,11-dicarboxylate
Basic Information
CAS
1251008-96-4
Multi CAS
No
Molecular Formula
C22H31N3O5
Molecular Weight
417.500000
Exact Mass
417.226371
SMILES
CC(C)(C)OC(=O)N1CCN(CC2(C1)CCCC(=O)N2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H31N3O5/c1-21(2,3)30-20(28)25-13-12-24(15-22(16-25)11-7-10-18(26)23-22)19(27)29-14-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,23,26)
InChIKey
AKNLGNRIBCQVNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.73
TPSA
88.18
LogP / Solubility
WLOGP
2.91
MLOGP
2.59
XLogP3
1.9
Consensus LogP
2.47
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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