![CAS 1707580-81-1 tert-Butyl 2-cyclobutyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62698539.gif)
CAS RN: 1707580-81-1
tert-Butyl 2-cyclobutyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260608 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1707580-81-1
- Purity/Analytical Methods: >99.0%
1707580-81-1 / tert-butyl 2-cyclobutyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Basic Information
CAS
1707580-81-1
Multi CAS
No
Molecular Formula
C16H25N3O3
Molecular Weight
307.390000
Exact Mass
307.189592
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=N2)C3CCC3
InChI
InChI=1S/C16H25N3O3/c1-15(2,3)22-14(21)19-9-7-16(8-10-19)13(20)17-12(18-16)11-5-4-6-11/h11H,4-10H2,1-3H3,(H,17,18,20)
InChIKey
MPNRYCVXHPTYTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.81
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.69
TPSA
71
LogP / Solubility
WLOGP
2.08
MLOGP
1.85
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-3.12
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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