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CAS 1259039-30-9 2,8-Diazaspiro[4.5]decane-3,8-dicarboxylic acid, 8-(1,1-dimethylethyl) 3-ethyl ester, (3S)- molecular structure lightbox
CAS RN: 1259039-30-9

2,8-Diazaspiro[4.5]decane-3,8-dicarboxylic acid, 8-(1,1-dimethylethyl) 3-ethyl ester, (3S)-

  • Product code: SSC-031276
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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 1259039-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1259039-30-9 / 8-O-tert-butyl 3-O-ethyl (3S)-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate

Standard CAS: 1259039-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1259039-30-9
Multi CAS
No
Molecular Formula
C16H28N2O4
Molecular Weight
312.400000
Exact Mass
312.204907
SMILES
CCOC(=O)[C@@H]1CC2(CCN(CC2)C(=O)OC(C)(C)C)CN1
InChI
InChI=1S/C16H28N2O4/c1-5-21-13(19)12-10-16(11-17-12)6-8-18(9-7-16)14(20)22-15(2,3)4/h12,17H,5-11H2,1-4H3/t12-/m0/s1
InChIKey
WXRWBESBLVCYGR-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.51
TPSA
67.87

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-3.26

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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