![CAS 1005187-65-4 8-Benzyl 1,3-di-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1005187-65-4.gif)
CAS RN: 1005187-65-4
8-Benzyl 1,3-di-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS1005187-65-4
- Purity/Analytical Methods: >99.0%
1005187-65-4 / 8-O-benzyl 1-O,3-O-ditert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
8-Benzyl 1,3-di-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate | 1,3,8-Triazaspiro[4.5]decane-1,3,8-tricarboxylic acid, 2,4-dioxo-, 1,3-bis(1,1-dimethylethyl) 8-(phenylmethyl) ester | MFCD29037425
Basic Information
CAS
1005187-65-4
Multi CAS
No
Molecular Formula
C25H33N3O8
Molecular Weight
503.500000
Exact Mass
503.226765
SMILES
CC(C)(C)OC(=O)N1C(=O)C2(CCN(CC2)C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C25H33N3O8/c1-23(2,3)35-21(32)27-18(29)25(28(19(27)30)22(33)36-24(4,5)6)12-14-26(15-13-25)20(31)34-16-17-10-8-7-9-11-17/h7-11H,12-16H2,1-6H3
InChIKey
JIXATOZUDBFTFI-UHFFFAOYSA-N
Synonyms
8-Benzyl 1,3-di-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
1,3,8-Triazaspiro[4.5]decane-1,3,8-tricarboxylic acid, 2,4-dioxo-, 1,3-bis(1,1-dimethylethyl) 8-(phenylmethyl) ester
MFCD29037425
8-O-benzyl 1-O,3-O-ditert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
8-Cbz-1,3-di-Boc-2,4-dioxo-1,3,8-triazaspiro[4.5]decane
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
126.71
TPSA
122.76
LogP / Solubility
WLOGP
4.29
MLOGP
3.81
XLogP3
3.4
Consensus LogP
3.83
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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