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CAS 1086394-61-7 Benzyl 2,9-diazaspiro[5.5]undecane-2-carboxylate molecular structure lightbox
CAS RN: 1086394-61-7

Benzyl 2,9-diazaspiro[5.5]undecane-2-carboxylate

  • Product code: SSC-009936
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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 1086394-61-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1086394-61-7 / benzyl 2,9-diazaspiro[5.5]undecane-2-carboxylate

BENZYL 2,9-DIAZASPIRO[5.5]UNDECANE-2-CARBOXYLATE | 2-Cbz-2,9-diazaspiro[5.5]undecane | MFCD11223509

Standard CAS: 1086394-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086394-61-7
Multi CAS
No
Molecular Formula
C17H24N2O2
Molecular Weight
288.400000
Exact Mass
288.183778
SMILES
C1CC2(CCNCC2)CN(C1)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H24N2O2/c20-16(21-13-15-5-2-1-3-6-15)19-12-4-7-17(14-19)8-10-18-11-9-17/h1-3,5-6,18H,4,7-14H2
InChIKey
ZEIFMAOPUIBSJN-UHFFFAOYSA-N
Synonyms
BENZYL 2,9-DIAZASPIRO[5.5]UNDECANE-2-CARBOXYLATE 2-Cbz-2,9-diazaspiro[5.5]undecane MFCD11223509 SCHEMBL2727354 DTXSID801167564

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.97
TPSA
41.57

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.3
Consensus LogP
2.52
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.5

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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