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CAS 1402232-57-8 Benzyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1402232-57-8

Benzyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate hydrochloride

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Batchno.20260303 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1402232-57-8
  • Purity/Analytical Methods: >99.0%
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1402232-57-8 / benzyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate;hydrochloride

Standard CAS: 1402232-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402232-57-8
Multi CAS
No
Molecular Formula
C16H23ClN2O3
Molecular Weight
326.820000
Exact Mass
326.139720
SMILES
C1CNCCC12CN(CCO2)C(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C16H22N2O3.ClH/c19-15(20-12-14-4-2-1-3-5-14)18-10-11-21-16(13-18)6-8-17-9-7-16;/h1-5,17H,6-13H2;1H
InChIKey
VOODVTZMFLVRGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.23
TPSA
50.8

LogP / Solubility

WLOGP
2.2
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-3.15

Drug-likeness / Medicinal Chemistry

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

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