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CAS 1779126-43-0 tert-Butyl 2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure lightbox
CAS RN: 1779126-43-0

tert-Butyl 2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

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Batchno.20260601 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1779126-43-0
  • Purity/Analytical Methods: >99.0%
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1779126-43-0 / tert-butyl 2-cyclopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

Standard CAS: 1779126-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1779126-43-0
Multi CAS
No
Molecular Formula
C15H23N3O3
Molecular Weight
293.360000
Exact Mass
293.173942
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=N2)C3CC3
InChI
InChI=1S/C15H23N3O3/c1-14(2,3)21-13(20)18-8-6-15(7-9-18)12(19)16-11(17-15)10-4-5-10/h10H,4-9H2,1-3H3,(H,16,17,19)
InChIKey
LZLLDQCAAFHWTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.07
TPSA
71

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
0.9
Consensus LogP
1.36
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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