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CAS 1227610-18-5 benzyl 2-forMyl-7-azaspiro[3.5]nonane-7-carboxylate molecular structure lightbox
CAS RN: 1227610-18-5

benzyl 2-forMyl-7-azaspiro[3.5]nonane-7-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1227610-18-5
  • Purity/Analytical Methods: >99.0%
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1227610-18-5 / benzyl 2-formyl-7-azaspiro[3.5]nonane-7-carboxylate

Standard CAS: 1227610-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227610-18-5
Multi CAS
No
Molecular Formula
C17H21NO3
Molecular Weight
287.350000
Exact Mass
287.152144
SMILES
C1CN(CCC12CC(C2)C=O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H21NO3/c19-12-15-10-17(11-15)6-8-18(9-7-17)16(20)21-13-14-4-2-1-3-5-14/h1-5,12,15H,6-11,13H2
InChIKey
YSBQGOZJIZFOTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
78.66
TPSA
46.61

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.2
Consensus LogP
2.62
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
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
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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