![CAS 2378614-29-8 Spiro[3H-indole-3,7′(6’H)-pyrrolo[1,2-a]pyrazine]-1′,2,4′(1H)-trione, 6′-(1,3-benzodioxol-5-yl)-2′,3′,8′,8’a-tetrahydro-2′-methyl-, (8’aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2378614-29-8.gif)
CAS RN: 2378614-29-8
Spiro[3H-indole-3,7′(6’H)-pyrrolo[1,2-a]pyrazine]-1′,2,4′(1H)-trione, 6′-(1,3-benzodioxol-5-yl)-2′,3′,8′,8’a-tetrahydro-2′-methyl-, (8’aR)-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2378614-29-8
- Purity/Analytical Methods: >99.0%
2378614-29-8 / (8'aR)-6'-(1,3-benzodioxol-5-yl)-2'-methylspiro[1H-indole-3,7'-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine]-1',2,4'-trione
Basic Information
CAS
2378614-29-8
Multi CAS
No
Molecular Formula
C22H19N3O5
Molecular Weight
405.400000
Exact Mass
405.132471
SMILES
CN1CC(=O)N2[C@@H](C1=O)CC3(C2C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6NC3=O
InChI
InChI=1S/C22H19N3O5/c1-24-10-18(26)25-15(20(24)27)9-22(13-4-2-3-5-14(13)23-21(22)28)19(25)12-6-7-16-17(8-12)30-11-29-16/h2-8,15,19H,9-11H2,1H3,(H,23,28)/t15-,19?,22?/m1/s1
InChIKey
JLEQLXGZAIAEFX-DMXYAQSFSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.94
TPSA
88.18
LogP / Solubility
WLOGP
1.42
MLOGP
1.27
XLogP3
1
Consensus LogP
1.23
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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