![CAS 845552-76-3 Spiro[piperidine-4,3′-[3H]pyrrolo[2,3-b]pyridine], 1′,2′-dihydro-1-(phenylMethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/845552-76-3.gif)
CAS RN: 845552-76-3
Spiro[piperidine-4,3′-[3H]pyrrolo[2,3-b]pyridine], 1′,2′-dihydro-1-(phenylMethyl)-
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.20250602 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS845552-76-3
- Purity/Analytical Methods: >99.0%
845552-76-3 / 1'-benzylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine]
Basic Information
CAS
845552-76-3
Multi CAS
No
Molecular Formula
C18H21N3
Molecular Weight
279.400000
Exact Mass
279.173548
InChI
InChI=1S/C18H21N3/c1-2-5-15(6-3-1)13-21-11-8-18(9-12-21)14-20-17-16(18)7-4-10-19-17/h1-7,10H,8-9,11-14H2,(H,19,20)
InChIKey
VUZVTRCSZJXZQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.36
TPSA
28.16
LogP / Solubility
WLOGP
3.04
MLOGP
2.69
XLogP3
3
Consensus LogP
2.91
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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