![CAS 1630906-87-4 3-boc-8-cbz-3,8-diazabicyclo[4.2.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1630906-87-4.gif)
CAS RN: 1630906-87-4
3-boc-8-cbz-3,8-diazabicyclo[4.2.0]octane
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1630906-87-4
- Purity/Analytical Methods: >99.0%
1630906-87-4 / 8-O-benzyl 3-O-tert-butyl 3,8-diazabicyclo[4.2.0]octane-3,8-dicarboxylate
Basic Information
CAS
1630906-87-4
Multi CAS
No
Molecular Formula
C19H26N2O4
Molecular Weight
346.400000
Exact Mass
346.189257
SMILES
CC(C)(C)OC(=O)N1CCC2CN(C2C1)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H26N2O4/c1-19(2,3)25-17(22)20-10-9-15-11-21(16(15)12-20)18(23)24-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
GBAMNSNKCDOBOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
93.04
TPSA
59.08
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.7
Consensus LogP
2.95
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
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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