![CAS 1341038-86-5 2-Benzyl-4-Cyano-2,8-Diaza-Spiro[4.5]Decane-8-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1341038-86-5.gif)
CAS RN: 1341038-86-5
2-Benzyl-4-Cyano-2,8-Diaza-Spiro[4.5]Decane-8-Carboxylic Acid Tert-Butyl Ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251017 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1341038-86-5
- Purity/Analytical Methods: >99.0%
1341038-86-5 / tert-butyl 2-benzyl-4-cyano-2,8-diazaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
1341038-86-5
Multi CAS
No
Molecular Formula
C21H29N3O2
Molecular Weight
355.500000
Exact Mass
355.225977
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CN(CC2C#N)CC3=CC=CC=C3
InChI
InChI=1S/C21H29N3O2/c1-20(2,3)26-19(25)24-11-9-21(10-12-24)16-23(15-18(21)13-22)14-17-7-5-4-6-8-17/h4-8,18H,9-12,14-16H2,1-3H3
InChIKey
SVOMVZGTLQYATD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
100.3
TPSA
56.57
LogP / Solubility
WLOGP
3.66
MLOGP
3.24
XLogP3
2.7
Consensus LogP
3.2
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-2.29
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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