![CAS 189333-46-8 9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/189333-46-8.gif)
CAS RN: 189333-46-8
9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
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.20260331 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-088476
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
189333-46-8 / 9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
Basic Information
CAS
189333-46-8
Multi CAS
No
Molecular Formula
C18H18N4O2
Molecular Weight
322.400000
Exact Mass
322.142976
SMILES
C1CN(CCC12C(C(=O)NC(=O)C2C#N)C#N)CC3=CC=CC=C3
InChI
InChI=1S/C18H18N4O2/c19-10-14-16(23)21-17(24)15(11-20)18(14)6-8-22(9-7-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-9,12H2,(H,21,23,24)
InChIKey
QQUSQTIEZXJTMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.74
TPSA
96.99
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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