![CAS 1380300-47-9 Benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1380300-47-9.gif)
CAS RN: 1380300-47-9
Benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate hydrochloride
- Product code: SSC-047996
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1380300-47-9 / benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate;hydrochloride
Basic Information
CAS
1380300-47-9
Multi CAS
No
Molecular Formula
C16H23ClN2O2
Molecular Weight
310.820000
Exact Mass
310.144806
SMILES
C1CNCCC12CCN(C2)C(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C16H22N2O2.ClH/c19-15(20-12-14-4-2-1-3-5-14)18-11-8-16(13-18)6-9-17-10-7-16;/h1-5,17H,6-13H2;1H
InChIKey
CLPQNUGBNWOZNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.6
TPSA
41.57
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
XLogP3
2.82
Consensus LogP
2.71
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.61
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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