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CAS 1439896-71-5 Benzyl 1,8-diazaspiro[5.5]undecane-8-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1439896-71-5

Benzyl 1,8-diazaspiro[5.5]undecane-8-carboxylate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1439896-71-5
  • Purity/Analytical Methods: >99.0%
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1439896-71-5 / benzyl 1,8-diazaspiro[5.5]undecane-8-carboxylate;hydrochloride

Standard CAS: 1439896-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1439896-71-5
Multi CAS
No
Molecular Formula
C17H25ClN2O2
Molecular Weight
324.800000
Exact Mass
324.160456
SMILES
C1CCNC2(C1)CCCN(C2)C(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C17H24N2O2.ClH/c20-16(21-13-15-7-2-1-3-8-15)19-12-6-10-17(14-19)9-4-5-11-18-17;/h1-3,7-8,18H,4-6,9-14H2;1H
InChIKey
AKPIXCWIQWAWQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.27
TPSA
41.57

LogP / Solubility

WLOGP
3.35
MLOGP
2.97
XLogP3
3.35
Consensus LogP
3.22
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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