![CAS 1398507-72-6 (S)-7-aMino-5-(4-Methoxybenzyl)-5-azaspiro[2.4]heptan-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62652676(2).gif)
CAS RN: 1398507-72-6
(S)-7-aMino-5-(4-Methoxybenzyl)-5-azaspiro[2.4]heptan-4-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.20260307 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1398507-72-6
- Purity/Analytical Methods: >99.0%
1398507-72-6 / (7S)-7-amino-5-[(4-methoxyphenyl)methyl]-5-azaspiro[2.4]heptan-4-one
Basic Information
CAS
1398507-72-6
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
SMILES
COC1=CC=C(C=C1)CN2C[C@H](C3(C2=O)CC3)N
InChI
InChI=1S/C14H18N2O2/c1-18-11-4-2-10(3-5-11)8-16-9-12(15)14(6-7-14)13(16)17/h2-5,12H,6-9,15H2,1H3/t12-/m1/s1
InChIKey
NLRCBCRYOXXWKD-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.05
TPSA
55.56
LogP / Solubility
WLOGP
1.14
MLOGP
1.01
XLogP3
0.4
Consensus LogP
0.85
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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