![CAS 1334414-41-3 ETHYL 4-BENZYL-7-Boc-4,7-DIAZABICYCLO[4,3,0]NONANE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82685135.gif)
CAS RN: 1334414-41-3
ETHYL 4-BENZYL-7-Boc-4,7-DIAZABICYCLO[4,3,0]NONANE-1-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.20250118 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1334414-41-3
- Purity/Analytical Methods: >99.0%
1334414-41-3 / 1-O-tert-butyl 3a-O-ethyl 6-benzyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-1,3a-dicarboxylate
Basic Information
CAS
1334414-41-3
Multi CAS
No
Molecular Formula
C22H32N2O4
Molecular Weight
388.500000
Exact Mass
388.236208
SMILES
CCOC(=O)C12CCN(CC1N(CC2)C(=O)OC(C)(C)C)CC3=CC=CC=C3
InChI
InChI=1S/C22H32N2O4/c1-5-27-19(25)22-11-13-23(15-17-9-7-6-8-10-17)16-18(22)24(14-12-22)20(26)28-21(2,3)4/h6-10,18H,5,11-16H2,1-4H3
InChIKey
ORNJAGQPVINUCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
106.75
TPSA
59.08
LogP / Solubility
WLOGP
3.45
MLOGP
3.06
XLogP3
3
Consensus LogP
3.17
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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