![CAS 1523617-82-4 1,7-Diazaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester hemioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1523617-82-4.gif)
CAS RN: 1523617-82-4
1,7-Diazaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester hemioxalate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1523617-82-4
- Purity/Analytical Methods: >99.0%
1523617-82-4 / bis(tert-butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid
Basic Information
CAS
1523617-82-4
Multi CAS
No
Molecular Formula
C26H46N4O8
Molecular Weight
542.700000
Exact Mass
542.331564
SMILES
CC(C)(C)OC(=O)N1CCC2(CCN2)CC1.CC(C)(C)OC(=O)N1CCC2(CCN2)CC1.C(=O)(C(=O)O)O
InChI
InChI=1S/2C12H22N2O2.C2H2O4/c2*1-11(2,3)16-10(15)14-8-5-12(6-9-14)4-7-13-12;3-1(4)2(5)6/h2*13H,4-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
XQRSXALCTKGWGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.85
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
140.06
TPSA
157.74
LogP / Solubility
WLOGP
2.65
MLOGP
2.38
XLogP3
2.65
Consensus LogP
2.56
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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