![CAS 1415562-45-6 2-benzyl-2,5-Diazaspiro[3.4]octane-5-carboxylic acid 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415562-45-6.gif)
CAS RN: 1415562-45-6
2-benzyl-2,5-Diazaspiro[3.4]octane-5-carboxylic acid 1,1-dimethylethyl ester
- Product code: SSC-051898
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1415562-45-6 / tert-butyl 2-benzyl-2,5-diazaspiro[3.4]octane-5-carboxylate
Basic Information
CAS
1415562-45-6
Multi CAS
No
Molecular Formula
C18H26N2O2
Molecular Weight
302.400000
Exact Mass
302.199428
SMILES
CC(C)(C)OC(=O)N1CCCC12CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-11-7-10-18(20)13-19(14-18)12-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3
InChIKey
KPPGCFFXEMOLAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
86.62
TPSA
32.78
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
2.8
Consensus LogP
2.99
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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)
-2.24
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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