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CAS 1523618-36-1 8-Boc-1,8-diazaspiro[4.5]decane hemioxalate molecular structure lightbox
CAS RN: 1523618-36-1

8-Boc-1,8-diazaspiro[4.5]decane hemioxalate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250102 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1523618-36-1
  • Purity/Analytical Methods: >99.0%
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1523618-36-1 / bis(tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate);oxalic acid

Standard CAS: 1523618-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1523618-36-1
Multi CAS
No
Molecular Formula
C28H50N4O8
Molecular Weight
570.700000
Exact Mass
570.362865
SMILES
CC(C)(C)OC(=O)N1CCC2(CCCN2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2)CC1.C(=O)(C(=O)O)O
InChI
InChI=1S/2C13H24N2O2.C2H2O4/c2*1-12(2,3)17-11(16)15-9-6-13(7-10-15)5-4-8-14-13;3-1(4)2(5)6/h2*14H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
BGFMXHGODSWFMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
149.29
TPSA
157.74

LogP / Solubility

WLOGP
3.43
MLOGP
3.07
XLogP3
3.43
Consensus LogP
3.31
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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