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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1272412-66-4 / ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptane-6-carboxylate
Basic Information
CAS
1272412-66-4
Multi CAS
No
Molecular Formula
C15H25NO4
Molecular Weight
283.360000
Exact Mass
283.178358
SMILES
CCOC(=O)C1CC2(C1)CC(C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H25NO4/c1-5-19-12(17)10-6-15(7-10)8-11(9-15)16-13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,18)
InChIKey
WAMGAEMXOSKKMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.18
TPSA
64.63
LogP / Solubility
WLOGP
2.63
MLOGP
2.33
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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