![CAS 1272755-86-8 3-[4-(Methylsulfonyl)phenyl]-1,4-diazaspiro[4.4]nonan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-86-8.gif)
CAS RN: 1272755-86-8
3-[4-(Methylsulfonyl)phenyl]-1,4-diazaspiro[4.4]nonan-2-one
- Product code: SSC-034771
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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1272755-86-8 / 2-(4-methylsulfonylphenyl)-1,4-diazaspiro[4.4]nonan-3-one
Basic Information
CAS
1272755-86-8
Multi CAS
No
Molecular Formula
C14H18N2O3S
Molecular Weight
294.370000
Exact Mass
294.103814
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2C(=O)NC3(N2)CCCC3
InChI
InChI=1S/C14H18N2O3S/c1-20(18,19)11-6-4-10(5-7-11)12-13(17)16-14(15-12)8-2-3-9-14/h4-7,12,15H,2-3,8-9H2,1H3,(H,16,17)
InChIKey
GZAVROHDOLBYBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.77
TPSA
75.27
LogP / Solubility
WLOGP
1.12
MLOGP
1
XLogP3
1
Consensus LogP
1.04
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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