![CAS 2245085-40-7 tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]spiro[indane-2,4-piperidine]-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2245085-40-7.gif)
CAS RN: 2245085-40-7
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]spiro[indane-2,4-piperidine]-1-carboxylate
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: SSC-109660
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2245085-40-7 / tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
Basic Information
CAS
2245085-40-7
Multi CAS
No
Molecular Formula
C22H34N2O3S
Molecular Weight
406.600000
Exact Mass
406.229014
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC3=CC=CC=C3[C@H]2N[S@](=O)C(C)(C)C
InChI
InChI=1S/C22H34N2O3S/c1-20(2,3)27-19(25)24-13-11-22(12-14-24)15-16-9-7-8-10-17(16)18(22)23-28(26)21(4,5)6/h7-10,18,23H,11-15H2,1-6H3/t18-,28-/m1/s1
InChIKey
JAVVVDPMHHHPQO-KWMCUTETSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
113.39
TPSA
58.64
LogP / Solubility
WLOGP
4.35
MLOGP
3.86
XLogP3
3.7
Consensus LogP
3.97
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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