![CAS 1176981-07-9 9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione (Hydrochloride) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1176981-07-9.gif)
CAS RN: 1176981-07-9
9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione (Hydrochloride)
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.20251207 | 50mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1176981-07-9
- Purity/Analytical Methods: >99.0%
1176981-07-9 / 9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione;hydrochloride
9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione hydrochloride | 9-BENZYL-3,9-DIAZASPIRO[5.5]UNDECANE-2,4-DIONE HCL | 9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione (Hydrochloride)
Basic Information
CAS
1176981-07-9
Multi CAS
No
Molecular Formula
C16H21ClN2O2
Molecular Weight
308.800000
Exact Mass
308.129156
SMILES
C1CN(CCC12CC(=O)NC(=O)C2)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C16H20N2O2.ClH/c19-14-10-16(11-15(20)17-14)6-8-18(9-7-16)12-13-4-2-1-3-5-13;/h1-5H,6-12H2,(H,17,19,20);1H
InChIKey
UUCJRIIXQOXHKP-UHFFFAOYSA-N
Synonyms
9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione hydrochloride
9-BENZYL-3,9-DIAZASPIRO[5.5]UNDECANE-2,4-DIONE HCL
9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione (Hydrochloride)
9-benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione;hydrochloride
MFCD18207099
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.02
TPSA
49.41
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
2.13
Consensus LogP
2.05
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-3.09
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
3.5
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