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CAS 57089-60-8 (3R,8aS)-3-(butan-2-yl)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione molecular structure lightbox
CAS RN: 57089-60-8

(3R,8aS)-3-(butan-2-yl)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS57089-60-8
  • Purity/Analytical Methods: >99.0%
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57089-60-8 / (3S,8aS)-3-butan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Standard CAS: 57089-60-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57089-60-8
Multi CAS
Yes
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
InChI
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
InChIKey
ZDACRNZBFJOLTC-CIUDSAMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.12
TPSA
49.41

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
1.1
Consensus LogP
0.69
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.63

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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