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CAS 1158750-00-5 1,9-Diazaspiro[5.5]undecan-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1158750-00-5

1,9-Diazaspiro[5.5]undecan-1-carboxylic acid tert-butyl ester

  • Product code: SSC-015637
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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: 0.1g, 0.25g, 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 1158750-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1158750-00-5 / tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate

tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate | 1,9-Diazaspiro[5.5]undecane-1-carboxylic acid tert-butyl ester | MFCD12406520

Standard CAS: 1158750-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158750-00-5
Multi CAS
No
Molecular Formula
C14H26N2O2
Molecular Weight
254.370000
Exact Mass
254.199428
SMILES
CC(C)(C)OC(=O)N1CCCCC12CCNCC2
InChI
InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-11-5-4-6-14(16)7-9-15-10-8-14/h15H,4-11H2,1-3H3
InChIKey
HIKNQHIQQLZTQF-UHFFFAOYSA-N
Synonyms
tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate 1,9-Diazaspiro[5.5]undecane-1-carboxylic acid tert-butyl ester MFCD12406520 1,9-Diaza-spiro[5.5]undecane-1-carboxylic acid tert-butyl ester 1,9-Diazaspiro[5.5]undecane-1-carboxylicacid tert-butyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.63
TPSA
41.57

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
1.9
Consensus LogP
2.22
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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