![CAS 1394003-64-5 5-Benzyl-5-azaspiro[2.4]heptan-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1394003-64-5.gif)
CAS RN: 1394003-64-5
5-Benzyl-5-azaspiro[2.4]heptan-4-one
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS1394003-64-5
- Purity/Analytical Methods: >99.0%
1394003-64-5 / 5-benzyl-5-azaspiro[2.4]heptan-4-one
Basic Information
CAS
1394003-64-5
Multi CAS
No
Molecular Formula
C13H15NO
Molecular Weight
201.260000
Exact Mass
201.115364
SMILES
C1CC12CCN(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H15NO/c15-12-13(6-7-13)8-9-14(12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
ITHTZJNFRNHLRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.14
TPSA
20.31
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
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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