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CAS RN: 873779-31-8
tert-Butyl 5-methyl-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS873779-31-8
- Purity/Analytical Methods: >99.0%
873779-31-8 / tert-butyl 5-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
873779-31-8
Multi CAS
Yes
Molecular Formula
C18H24N2O3
Molecular Weight
316.400000
Exact Mass
316.178693
InChI
InChI=1S/C18H24N2O3/c1-12-5-6-14-13(11-12)18(15(21)19-14)7-9-20(10-8-18)16(22)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,19,21)
InChIKey
AENMSLRQTLECEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.53
TPSA
58.64
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
2.4
Consensus LogP
2.82
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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