![CAS 1630906-94-3 benzyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1630906-94-3.gif)
CAS RN: 1630906-94-3
benzyl 1-oxo-2,9-diazaspiro[5.5]undecane-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.20250303 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1630906-94-3
- Purity/Analytical Methods: >99.0%
1630906-94-3 / benzyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
Basic Information
CAS
1630906-94-3
Multi CAS
No
Molecular Formula
C17H22N2O3
Molecular Weight
302.370000
Exact Mass
302.163043
SMILES
C1CC2(CCN(CC2)C(=O)OCC3=CC=CC=C3)C(=O)NC1
InChI
InChI=1S/C17H22N2O3/c20-15-17(7-4-10-18-15)8-11-19(12-9-17)16(21)22-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,18,20)
InChIKey
HYDIDLMVLFRIDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.11
TPSA
58.64
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
1.7
Consensus LogP
2.02
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.92
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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