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CAS 778646-91-6 8-amino-5-Azaspiro[3.5]nonane-5-carboxylic acid 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 778646-91-6

8-amino-5-Azaspiro[3.5]nonane-5-carboxylic acid 1,1-dimethylethyl ester

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  • Product code: starshine_CAS778646-91-6
  • Purity/Analytical Methods: >99.0%
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778646-91-6 / tert-butyl 8-amino-5-azaspiro[3.5]nonane-5-carboxylate

Standard CAS: 778646-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
778646-91-6
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
InChI
InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-5-10(14)9-13(15)6-4-7-13/h10H,4-9,14H2,1-3H3
InChIKey
VMQKCXQYZGGLIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.73
TPSA
55.56

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
1.5
Consensus LogP
1.92
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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