![CAS 1251003-34-5 2-(Benzyloxycarbonyl)-8-(Tert-Butoxycarbonyl)-2,8-Diazaspiro[4.5]Decane-4-Carboxylic Acid(WX100122) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251003-34-5.gif)
CAS RN: 1251003-34-5
2-(Benzyloxycarbonyl)-8-(Tert-Butoxycarbonyl)-2,8-Diazaspiro[4.5]Decane-4-Carboxylic Acid(WX100122)
- Product code: SSC-029677
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1251003-34-5 / 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-4-carboxylic acid
Basic Information
CAS
1251003-34-5
Multi CAS
No
Molecular Formula
C22H30N2O6
Molecular Weight
418.500000
Exact Mass
418.210387
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CN(CC2C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H30N2O6/c1-21(2,3)30-20(28)23-11-9-22(10-12-23)15-24(13-17(22)18(25)26)19(27)29-14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,25,26)
InChIKey
YYMFOZZYJSNYCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.8
TPSA
96.38
LogP / Solubility
WLOGP
3.36
MLOGP
2.98
XLogP3
2.4
Consensus LogP
2.91
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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