![CAS 549521-78-0 Pyrrolo[1,2-a]azocine-3-carboxylic acid, 6-[[(1,1-diMethylethoxy)carbonyl]aMino]-1,2,3,5,6,7,10,10a-octahydro-5-oxo-, ethyl ester, (3S,6S,10aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/549521-78-0.gif)
CAS RN: 549521-78-0
Pyrrolo[1,2-a]azocine-3-carboxylic acid, 6-[[(1,1-diMethylethoxy)carbonyl]aMino]-1,2,3,5,6,7,10,10a-octahydro-5-oxo-, ethyl ester, (3S,6S,10aR)-
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.20250826 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS549521-78-0
- Purity/Analytical Methods: >99.0%
549521-78-0 / ethyl (3S,6S,8Z,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
Basic Information
CAS
549521-78-0
Multi CAS
No
Molecular Formula
C18H28N2O5
Molecular Weight
352.400000
Exact Mass
352.199822
InChI
InChI=1S/C18H28N2O5/c1-5-24-16(22)14-11-10-12-8-6-7-9-13(15(21)20(12)14)19-17(23)25-18(2,3)4/h6-7,12-14H,5,8-11H2,1-4H3,(H,19,23)/b7-6-/t12-,13-,14-/m0/s1
InChIKey
JSPQCKZOXNWHSV-OOBDJQDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.72
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.82
TPSA
84.94
LogP / Solubility
WLOGP
2.15
MLOGP
1.91
XLogP3
2.5
Consensus LogP
2.19
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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