![CAS 1823258-46-3 Tert-Butyl 7-Benzyl-9-(Hydroxymethyl)-2,7-Diazaspiro[4.4]Nonane-2-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1823258-46-3.gif)
CAS RN: 1823258-46-3
Tert-Butyl 7-Benzyl-9-(Hydroxymethyl)-2,7-Diazaspiro[4.4]Nonane-2-Carboxylate
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.20260328 | 50mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1823258-46-3
- Purity/Analytical Methods: >99.0%
1823258-46-3 / tert-butyl 2-benzyl-4-(hydroxymethyl)-2,7-diazaspiro[4.4]nonane-7-carboxylate
Basic Information
CAS
1823258-46-3
Multi CAS
No
Molecular Formula
C20H30N2O3
Molecular Weight
346.500000
Exact Mass
346.225643
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CN(CC2CO)CC3=CC=CC=C3
InChI
InChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-10-9-20(15-22)14-21(12-17(20)13-23)11-16-7-5-4-6-8-16/h4-8,17,23H,9-15H2,1-3H3
InChIKey
XKJXXKAAKCOIQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.15
TPSA
53.01
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
2.2
Consensus LogP
2.46
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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