![CAS 1392211-22-1 2-benzyl-2,6-diazaspiro[3.4]octan-7-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1392211-22-1.gif)
CAS RN: 1392211-22-1
2-benzyl-2,6-diazaspiro[3.4]octan-7-one
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.20250226 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1392211-22-1
- Purity/Analytical Methods: >99.0%
1392211-22-1 / 2-benzyl-2,7-diazaspiro[3.4]octan-6-one
Basic Information
CAS
1392211-22-1
Multi CAS
No
Molecular Formula
C13H16N2O
Molecular Weight
216.280000
Exact Mass
216.126263
SMILES
C1C(=O)NCC12CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C13H16N2O/c16-12-6-13(8-14-12)9-15(10-13)7-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)
InChIKey
YLXBEZVUFJTKCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.78
TPSA
32.34
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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