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: 1g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2245084-40-4 / tert-butyl 5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
Basic Information
CAS
2245084-40-4
Multi CAS
No
Molecular Formula
C17H22N2O3
Molecular Weight
302.370000
Exact Mass
302.163043
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC3=C(C2=O)C=CC=N3
InChI
InChI=1S/C17H22N2O3/c1-16(2,3)22-15(21)19-9-6-17(7-10-19)11-13-12(14(17)20)5-4-8-18-13/h4-5,8H,6-7,9-11H2,1-3H3
InChIKey
IIEMEFZYFPCYBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.75
TPSA
59.5
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
1.9
Consensus LogP
2.42
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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- Purity/Analytical method: >99.0%
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