![CAS 1158749-78-0 6-Benzyl-1,6-diazaspiro[3.4]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1158749-78-0.gif)
CAS RN: 1158749-78-0
6-Benzyl-1,6-diazaspiro[3.4]octane
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.20250925 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1158749-78-0
- Purity/Analytical Methods: >99.0%
1158749-78-0 / 7-benzyl-1,7-diazaspiro[3.4]octane
6-Benzyl-1,6-diazaspiro[3.4]octane | 7-benzyl-1,7-diazaspiro[3.4]octane | 1,6-Diazaspiro[3.4]octane, 6-(phenylmethyl)-
Basic Information
CAS
1158749-78-0
Multi CAS
No
Molecular Formula
C13H18N2
Molecular Weight
202.300000
Exact Mass
202.146999
SMILES
C1CNC12CCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C13H18N2/c1-2-4-12(5-3-1)10-15-9-7-13(11-15)6-8-14-13/h1-5,14H,6-11H2
InChIKey
DMEVQAIDIWCDNI-UHFFFAOYSA-N
Synonyms
6-Benzyl-1,6-diazaspiro[3.4]octane
7-benzyl-1,7-diazaspiro[3.4]octane
1,6-Diazaspiro[3.4]octane, 6-(phenylmethyl)-
6-BENZYL-1,6-DIAZA-SPIRO[3.4]OCTANE
DTXSID20743629
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.69
TPSA
15.27
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.8
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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