![CAS 1014114-59-0 tert-butyl 3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1014114-59-0.gif)
CAS RN: 1014114-59-0
tert-butyl 3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251021 | 100mg / 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1014114-59-0
- Purity/Analytical Methods: >99.0%
1014114-59-0 / tert-butyl 3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
3-Phenyl-7-pivaloyl-2,7-diazaspiro[3.5]nonan-1-one
Basic Information
CAS
1014114-59-0
Multi CAS
Yes
Molecular Formula
C18H24N2O3
Molecular Weight
316.400000
Exact Mass
316.178693
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-11-9-18(10-12-20)14(19-15(18)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)
InChIKey
DQYJJBNLPZSFIG-UHFFFAOYSA-N
Synonyms
3-Phenyl-7-pivaloyl-2,7-diazaspiro[3.5]nonan-1-one
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.8
TPSA
58.64
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2
Consensus LogP
2.47
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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