![CAS 1017789-30-8 8-BENZYL-1,3,8-TRIAZA-SPIRO[4.5]DEC-1-EN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1017789-30-8.gif)
CAS RN: 1017789-30-8
8-BENZYL-1,3,8-TRIAZA-SPIRO[4.5]DEC-1-EN-4-ONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251030 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1017789-30-8
- Purity/Analytical Methods: >99.0%
1017789-30-8 / 8-benzyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
8-Benzyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one | 8-Benzyl-1,3,8-triazaspiro[4.5]dec-2-en-4-one | 8-Benzyl-1,3,8-triaza-spiro[4.5]dec-1-en-4-one
Basic Information
CAS
1017789-30-8
Multi CAS
No
Molecular Formula
C14H17N3O
Molecular Weight
243.300000
Exact Mass
243.137162
SMILES
C1CN(CCC12C(=O)NC=N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H17N3O/c18-13-14(16-11-15-13)6-8-17(9-7-14)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,18)
InChIKey
KHRPQBDFNGEGGO-UHFFFAOYSA-N
Synonyms
8-Benzyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
8-Benzyl-1,3,8-triazaspiro[4.5]dec-2-en-4-one
8-Benzyl-1,3,8-triaza-spiro[4.5]dec-1-en-4-one
SCHEMBL9948699
8-benzyl-1,3,8-triaza-spiro[
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.32
TPSA
44.7
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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