![CAS 1774897-50-5 benzyl (6-azaspiro[2.5]octan-1-yl)carbamate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1774897-50-5.gif)
CAS RN: 1774897-50-5
benzyl (6-azaspiro[2.5]octan-1-yl)carbamate hydrochloride
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1774897-50-5
- Purity/Analytical Methods: >99.0%
1774897-50-5 / benzyl N-(6-azaspiro[2.5]octan-2-yl)carbamate;hydrochloride
Basic Information
CAS
1774897-50-5
Multi CAS
No
Molecular Formula
C15H21ClN2O2
Molecular Weight
296.790000
Exact Mass
296.129156
SMILES
C1CNCCC12CC2NC(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C15H20N2O2.ClH/c18-14(19-11-12-4-2-1-3-5-12)17-13-10-15(13)6-8-16-9-7-15;/h1-5,13,16H,6-11H2,(H,17,18);1H
InChIKey
MIKPNJXYJKJEMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.95
TPSA
50.36
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.48
Consensus LogP
2.38
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly 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)
-2.77
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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