![CAS 164799-11-5 1alpha,5alpha,6beta-3-Benzyl-6-dibenzylamino-3-aza-bicyclo[3.1.0]hexane-6-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/164799-11-5.gif)
CAS RN: 164799-11-5
1alpha,5alpha,6beta-3-Benzyl-6-dibenzylamino-3-aza-bicyclo[3.1.0]hexane-6-carbonitrile
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.20250210 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS164799-11-5
- Purity/Analytical Methods: >99.0%
164799-11-5 / (1S,5R)-3-benzyl-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
Basic Information
CAS
164799-11-5
Multi CAS
No
Molecular Formula
C27H27N3
Molecular Weight
393.500000
Exact Mass
393.220498
SMILES
C1[C@@H]2[C@@H](C2(C#N)N(CC3=CC=CC=C3)CC4=CC=CC=C4)CN1CC5=CC=CC=C5
InChI
InChI=1S/C27H27N3/c28-21-27(25-19-29(20-26(25)27)16-22-10-4-1-5-11-22)30(17-23-12-6-2-7-13-23)18-24-14-8-3-9-15-24/h1-15,25-26H,16-20H2/t25-,26+,27?
InChIKey
OPFXRNKNESEOCU-ZVBBVAIHSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
119.17
TPSA
30.27
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
4.5
Consensus LogP
4.46
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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