![CAS 1160246-81-0 tert-Butyl 2,9-diazaspiro[6.6]tridecane-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160246-81-0.gif)
CAS RN: 1160246-81-0
tert-Butyl 2,9-diazaspiro[6.6]tridecane-2-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260427 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1160246-81-0
- Purity/Analytical Methods: >99.0%
1160246-81-0 / tert-butyl 2,9-diazaspiro[6.6]tridecane-2-carboxylate
TERT-BUTYL 2,9-DIAZASPIRO[6.6]TRIDECANE-2-CARBOXYLATE | MFCD12198515 | tert-Butyl2,9-diazaspiro[6.6]tridecane-2-carboxylate
Basic Information
CAS
1160246-81-0
Multi CAS
No
Molecular Formula
C16H30N2O2
Molecular Weight
282.420000
Exact Mass
282.230728
SMILES
CC(C)(C)OC(=O)N1CCCCC2(C1)CCCCNC2
InChI
InChI=1S/C16H30N2O2/c1-15(2,3)20-14(19)18-11-7-5-9-16(13-18)8-4-6-10-17-12-16/h17H,4-13H2,1-3H3
InChIKey
WSKLLLAOAMNOTN-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 2,9-DIAZASPIRO[6.6]TRIDECANE-2-CARBOXYLATE
MFCD12198515
tert-Butyl2,9-diazaspiro[6.6]tridecane-2-carboxylate
DTXSID00719165
2,9-Diazaspiro[6.6]tridecane-2-carboxylic acid, 1,1-dimethylethyl ester
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.81
TPSA
41.57
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
2.5
Consensus LogP
2.82
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.19
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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