![CAS 1160247-08-4 9-Benzyl 2-tert-butyl 2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160247-08-4.gif)
CAS RN: 1160247-08-4
9-Benzyl 2-tert-butyl 2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1160247-08-4
- Purity/Analytical Methods: >99.0%
1160247-08-4 / 9-O-benzyl 2-O-tert-butyl 2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
9-BENZYL 2-TERT-BUTYL 2,6,9-TRIAZASPIRO[4.5]DECANE-2,9-DICARBOXYLATE | MFCD12198544 | 9-Benzyl 2-tert-butyl 2,6,9-triazaspiro-[4.5]decane-2,9-dicarboxylate
Basic Information
CAS
1160247-08-4
Multi CAS
No
Molecular Formula
C20H29N3O4
Molecular Weight
375.500000
Exact Mass
375.215806
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CN(CCN2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)22-11-9-20(14-22)15-23(12-10-21-20)17(24)26-13-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3
InChIKey
ONPXNIKYGMESAQ-UHFFFAOYSA-N
Synonyms
9-BENZYL 2-TERT-BUTYL 2,6,9-TRIAZASPIRO[4.5]DECANE-2,9-DICARBOXYLATE
MFCD12198544
9-Benzyl 2-tert-butyl 2,6,9-triazaspiro-[4.5]decane-2,9-dicarboxylate
9-O-benzyl 2-O-tert-butyl 2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
9-benzyl 2-(tert-butyl) 2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.36
TPSA
71.11
LogP / Solubility
WLOGP
2.61
MLOGP
2.32
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
Yes
Log Kp (skin permeation)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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