![CAS 1262771-76-5 2-Benzyl-2,8-diazaspiro[5.5]undecane dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1262771-76-5.gif)
CAS RN: 1262771-76-5
2-Benzyl-2,8-diazaspiro[5.5]undecane dihydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250623 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1262771-76-5
- Purity/Analytical Methods: >99.0%
1262771-76-5 / 2-benzyl-2,8-diazaspiro[5.5]undecane;dihydrochloride
Basic Information
CAS
1262771-76-5
Multi CAS
No
Molecular Formula
C16H26Cl2N2
Molecular Weight
317.300000
Exact Mass
316.147304
SMILES
C1CC2(CCCN(C2)CC3=CC=CC=C3)CNC1.Cl.Cl
InChI
InChI=1S/C16H24N2.2ClH/c1-2-6-15(7-3-1)12-18-11-5-9-16(14-18)8-4-10-17-13-16;;/h1-3,6-7,17H,4-5,8-14H2;2*1H
InChIKey
NPMMKYAIZKMXND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.99
TPSA
15.27
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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)
-2.17
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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