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CAS 1333960-25-0 2-tosyl-2,6-diazaspiro[3.3]heptane molecular structure lightbox
CAS RN: 1333960-25-0

2-tosyl-2,6-diazaspiro[3.3]heptane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260404 1g / 2.5g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1333960-25-0
  • Purity/Analytical Methods: >99.0%
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1333960-25-0 / 2-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane

Standard CAS: 1333960-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1333960-25-0
Multi CAS
No
Molecular Formula
C12H16N2O2S
Molecular Weight
252.330000
Exact Mass
252.093249
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CNC3
InChI
InChI=1S/C12H16N2O2S/c1-10-2-4-11(5-3-10)17(15,16)14-8-12(9-14)6-13-7-12/h2-5,13H,6-9H2,1H3
InChIKey
GOQYFDVOQJGXBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.24
TPSA
49.41

LogP / Solubility

WLOGP
0.59
MLOGP
0.52
XLogP3
0.7
Consensus LogP
0.6
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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