![CAS 1086395-04-1 8-benzyl-1,8-diazaspiro[5.5]undecane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1086395-04-1.gif)
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1086395-04-1 / 8-benzyl-1,8-diazaspiro[5.5]undecane
8-Benzyl-1,8-diazaspiro[5.5]undecane | MFCD11223532 | DTXSID501247412
Basic Information
CAS
1086395-04-1
Multi CAS
No
Molecular Formula
C16H24N2
Molecular Weight
244.370000
Exact Mass
244.193949
SMILES
C1CCNC2(C1)CCCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C16H24N2/c1-2-7-15(8-3-1)13-18-12-6-10-16(14-18)9-4-5-11-17-16/h1-3,7-8,17H,4-6,9-14H2
InChIKey
ROBNYLCIUULIJV-UHFFFAOYSA-N
Synonyms
8-Benzyl-1,8-diazaspiro[5.5]undecane
MFCD11223532
DTXSID501247412
AC2869
AKOS022681181
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.54
TPSA
15.27
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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