![CAS 926659-00-9 3,9-Diazabicyclo[3.3.1]nonane-3-carboxylic acid, 7-oxo-9-(phenylmethyl)-, 1, 1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/926659-00-9.gif)
CAS RN: 926659-00-9
3,9-Diazabicyclo[3.3.1]nonane-3-carboxylic acid, 7-oxo-9-(phenylmethyl)-, 1, 1-dimethylethyl ester
- Product code: SSC-206477
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
926659-00-9 / tert-butyl 9-benzyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
Basic Information
CAS
926659-00-9
Multi CAS
Yes
Molecular Formula
C19H26N2O3
Molecular Weight
330.400000
Exact Mass
330.194343
InChI
InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-12-15-9-17(22)10-16(13-20)21(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
MNUXBVXVOYGWFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.61
TPSA
49.85
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2
Consensus LogP
2.45
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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