![CAS 1086394-87-7 Benzyl 2,6-diazaspiro[3.4]octane-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1086394-87-7.gif)
CAS RN: 1086394-87-7
Benzyl 2,6-diazaspiro[3.4]octane-2-carboxylate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1086394-87-7
- Purity/Analytical Methods: >99.0%
1086394-87-7 / benzyl 2,7-diazaspiro[3.4]octane-2-carboxylate
BENZYL 2,6-DIAZASPIRO[3.4]OCTANE-2-CARBOXYLATE | 2-Cbz-2,6-diaza-spiro[3.4]octane | MFCD11223550
Basic Information
CAS
1086394-87-7
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
SMILES
C1CNCC12CN(C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C14H18N2O2/c17-13(18-8-12-4-2-1-3-5-12)16-10-14(11-16)6-7-15-9-14/h1-5,15H,6-11H2
InChIKey
FORJRUCMUSZSIG-UHFFFAOYSA-N
Synonyms
BENZYL 2,6-DIAZASPIRO[3.4]OCTANE-2-CARBOXYLATE
2-Cbz-2,6-diaza-spiro[3.4]octane
MFCD11223550
benzyl 2,7-diazaspiro[3.4]octane-2-carboxylate
SCHEMBL30741614
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.12
TPSA
41.57
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.2
Consensus LogP
1.42
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-3.07
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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