![CAS 1349199-71-8 1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72699210(1).gif)
CAS RN: 1349199-71-8
1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-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.20260108 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1349199-71-8
- Purity/Analytical Methods: >99.0%
1349199-71-8 / 1-benzyl-6-(4-methylphenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-3-one
Basic Information
CAS
1349199-71-8
Multi CAS
No
Molecular Formula
C19H20N2O3S
Molecular Weight
356.400000
Exact Mass
356.119464
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)C(=O)CN3CC4=CC=CC=C4
InChI
InChI=1S/C19H20N2O3S/c1-15-7-9-17(10-8-15)25(23,24)21-13-19(14-21)18(22)12-20(19)11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKey
NIUURRMQZVBZSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
94.53
TPSA
57.69
LogP / Solubility
WLOGP
1.82
MLOGP
1.62
XLogP3
2.2
Consensus LogP
1.88
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 1349199-73-0 1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1349199-73-0.gif)
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