![CAS 1713162-99-2 2-Cyclobutyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02698577.gif)
CAS RN: 1713162-99-2
2-Cyclobutyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride
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.20260427 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1713162-99-2
- Purity/Analytical Methods: >99.0%
1713162-99-2 / 2-cyclobutyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrochloride
Basic Information
CAS
1713162-99-2
Multi CAS
No
Molecular Formula
C12H20ClN3O
Molecular Weight
257.760000
Exact Mass
257.129490
SMILES
CN1C(=NC2(C1=O)CCNCC2)C3CCC3.Cl
InChI
InChI=1S/C12H19N3O.ClH/c1-15-10(9-3-2-4-9)14-12(11(15)16)5-7-13-8-6-12;/h9,13H,2-8H2,1H3;1H
InChIKey
CAYBSADOEZKPMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.63
TPSA
44.7
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-3.44
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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