![CAS 1250999-05-3 3,3-Difluoro-1,8-Diaza-Spiro[4.5]Decane-8-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250999-05-3.gif)
CAS RN: 1250999-05-3
3,3-Difluoro-1,8-Diaza-Spiro[4.5]Decane-8-Carboxylic Acid Tert-Butyl Ester
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.20260306 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250999-05-3
- Purity/Analytical Methods: >99.0%
1250999-05-3 / tert-butyl 3,3-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
1250999-05-3
Multi CAS
No
Molecular Formula
C13H22F2N2O2
Molecular Weight
276.320000
Exact Mass
276.164934
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CN2)(F)F
InChI
InChI=1S/C13H22F2N2O2/c1-11(2,3)19-10(18)17-6-4-12(5-7-17)8-13(14,15)9-16-12/h16H,4-9H2,1-3H3
InChIKey
BJXNZDCTVPSKMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.34
TPSA
41.57
LogP / Solubility
WLOGP
2.38
MLOGP
2.11
XLogP3
1.9
Consensus LogP
2.13
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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