![CAS 1086394-79-7 2,6-Diazaspiro[4.5]decane-2-carboxylic acid, phenylMethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1086394-79-7.gif)
CAS RN: 1086394-79-7
2,6-Diazaspiro[4.5]decane-2-carboxylic acid, phenylMethyl ester
- Product code: SSC-009940
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 | Shenzhen | Inquiry |
1086394-79-7 / benzyl 2,6-diazaspiro[4.5]decane-2-carboxylate
2-CBZ-2,6-DIAZASPIRO[4.5]DECANE | BENZYL 2,6-DIAZASPIRO[4.5]DECANE-2-CARBOXYLATE | MFCD11223529
Basic Information
CAS
1086394-79-7
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
C1CCNC2(C1)CCN(C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H22N2O2/c19-15(20-12-14-6-2-1-3-7-14)18-11-9-16(13-18)8-4-5-10-17-16/h1-3,6-7,17H,4-5,8-13H2
InChIKey
ZYXDSFNOXAXADW-UHFFFAOYSA-N
Synonyms
2-CBZ-2,6-DIAZASPIRO[4.5]DECANE
BENZYL 2,6-DIAZASPIRO[4.5]DECANE-2-CARBOXYLATE
MFCD11223529
2,6-DIAZASPIRO[4.5]DECANE-2-CARBOXYLIC ACID, PHENYLMETHYL ESTER
DTXSID70745355
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.4
TPSA
41.57
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
2.1
Consensus LogP
2.3
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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