![CAS 1707361-64-5 tert-Butyl2-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1707361-64-5.gif)
CAS RN: 1707361-64-5
tert-Butyl2-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260513 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1707361-64-5
- Purity/Analytical Methods: >99.0%
1707361-64-5 / tert-butyl 2-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Basic Information
CAS
1707361-64-5
Multi CAS
No
Molecular Formula
C18H22FN3O3
Molecular Weight
347.400000
Exact Mass
347.164520
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=N2)C3=CC(=CC=C3)F
InChI
InChI=1S/C18H22FN3O3/c1-17(2,3)25-16(24)22-9-7-18(8-10-22)15(23)20-14(21-18)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,21,23)
InChIKey
LOXIAGDWGZGVRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.85
TPSA
71
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.2
Consensus LogP
2.29
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-3.08
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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