![CAS 1785761-76-3 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1785761-76-3.gif)
CAS RN: 1785761-76-3
9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
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.20260412 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1785761-76-3
- Purity/Analytical Methods: >99.0%
1785761-76-3 / 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
Basic Information
CAS
1785761-76-3
Multi CAS
No
Molecular Formula
C16H23NO2
Molecular Weight
261.360000
Exact Mass
261.172879
SMILES
C1COC2(CCN(CC2)CC3=CC=CC=C3)CC1O
InChI
InChI=1S/C16H23NO2/c18-15-6-11-19-16(12-15)7-9-17(10-8-16)13-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2
InChIKey
RLLPUQHBPAGCBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.88
TPSA
32.7
LogP / Solubility
WLOGP
2.19
MLOGP
1.94
XLogP3
1.9
Consensus LogP
2.01
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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