![CAS 1198284-76-2 tert-Butyl 3-benzyl-4-oxo-3,9-diazaspiro[4.5]decan-9-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1198284-76-2.gif)
CAS RN: 1198284-76-2
tert-Butyl 3-benzyl-4-oxo-3,9-diazaspiro[4.5]decan-9-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250714 | 250mg / 500mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1198284-76-2
- Purity/Analytical Methods: >99.0%
1198284-76-2 / tert-butyl 2-benzyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
tert-Butyl 3-benzyl-4-oxo-3,9-diazaspiro[4.5]decane-9-carboxylate | MFCD12912609 | 2-benzyl-7-Boc-2,7-diazaspiro[4,5]decan-1-one
Basic Information
CAS
1198284-76-2
Multi CAS
Yes
Molecular Formula
C20H28N2O3
Molecular Weight
344.400000
Exact Mass
344.209993
SMILES
CC(C)(C)OC(=O)N1CCCC2(C1)CCN(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)22-12-7-10-20(15-22)11-13-21(17(20)23)14-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3
InChIKey
SXPPWMULMVXLHI-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-benzyl-4-oxo-3,9-diazaspiro[4.5]decane-9-carboxylate
MFCD12912609
2-benzyl-7-Boc-2,7-diazaspiro[4,5]decan-1-one
2-benzyl-7-Boc-2,7-diaza-spiro[4,5]decan-1-one
tert-butyl 2-benzyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
95.95
TPSA
49.85
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
2.5
Consensus LogP
2.99
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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