![CAS 1707365-30-7 tert-Butyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32698538.gif)
CAS RN: 1707365-30-7
tert-Butyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251016 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1707365-30-7
- Purity/Analytical Methods: >99.0%
1707365-30-7 / tert-butyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Basic Information
CAS
1707365-30-7
Multi CAS
No
Molecular Formula
C13H21N3O3
Molecular Weight
267.320000
Exact Mass
267.158292
SMILES
CC1=NC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)N1
InChI
InChI=1S/C13H21N3O3/c1-9-14-10(17)13(15-9)5-7-16(8-6-13)11(18)19-12(2,3)4/h5-8H2,1-4H3,(H,14,15,17)
InChIKey
BAKABJIIIWVUPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.02
TPSA
71
LogP / Solubility
WLOGP
1.3
MLOGP
1.16
XLogP3
0.4
Consensus LogP
0.95
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-3.42
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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