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CAS 1330764-01-6 tert-butyl 2-benzyl-10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate molecular structure lightbox
CAS RN: 1330764-01-6

tert-butyl 2-benzyl-10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

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Batchno.20260408 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1330764-01-6
  • Purity/Analytical Methods: >99.0%
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1330764-01-6 / tert-butyl 2-benzyl-10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

Standard CAS: 1330764-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330764-01-6
Multi CAS
No
Molecular Formula
C20H28N2O3
Molecular Weight
344.400000
Exact Mass
344.209993
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C2(C1)CCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)22-11-9-17(23)20(15-22)10-12-21(14-20)13-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKey
XNXVCGUUXFLGCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
96.2
TPSA
49.85

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
2.1
Consensus LogP
2.64
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-2.63

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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