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CAS 1408074-70-3 8-Cbz-2-oxo-3-oxa-1,8-diaza-spiro[5.5]undecane molecular structure lightbox
CAS RN: 1408074-70-3

8-Cbz-2-oxo-3-oxa-1,8-diaza-spiro[5.5]undecane

  • Product code: SSC-051323
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1408074-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1408074-70-3 / benzyl 2-oxo-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate

Standard CAS: 1408074-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408074-70-3
Multi CAS
No
Molecular Formula
C16H20N2O4
Molecular Weight
304.340000
Exact Mass
304.142307
SMILES
C1CC2(CCOC(=O)N2)CN(C1)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H20N2O4/c19-14-17-16(8-10-21-14)7-4-9-18(12-16)15(20)22-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,17,19)
InChIKey
JQEATWHVDKUNCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.27
TPSA
67.87

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.95

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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