![CAS 503551-94-8 9-benzyl-1-oxa-9-azaspiro[5.5]undec-4-yl methanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/503551-94-8.gif)
CAS RN: 503551-94-8
9-benzyl-1-oxa-9-azaspiro[5.5]undec-4-yl methanesulfonate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251224 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS503551-94-8
- Purity/Analytical Methods: >99.0%
503551-94-8 / (9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-yl) methanesulfonate
Basic Information
CAS
503551-94-8
Multi CAS
No
Molecular Formula
C17H25NO4S
Molecular Weight
339.500000
Exact Mass
339.150429
InChI
InChI=1S/C17H25NO4S/c1-23(19,20)22-16-7-12-21-17(13-16)8-10-18(11-9-17)14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKey
NDPXFTKKMLHXBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
88.59
TPSA
55.84
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2
Consensus LogP
2.04
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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