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CAS 1630907-21-9 benzyl 2,9-diazaspiro[5.5]undecane-9-carboxylate molecular structure lightbox
CAS RN: 1630907-21-9

benzyl 2,9-diazaspiro[5.5]undecane-9-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1630907-21-9
  • Purity/Analytical Methods: >99.0%
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1630907-21-9 / benzyl 2,9-diazaspiro[5.5]undecane-9-carboxylate

Standard CAS: 1630907-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1630907-21-9
Multi CAS
No
Molecular Formula
C17H24N2O2
Molecular Weight
288.400000
Exact Mass
288.183778
SMILES
C1CC2(CCN(CC2)C(=O)OCC3=CC=CC=C3)CNC1
InChI
InChI=1S/C17H24N2O2/c20-16(21-13-15-5-2-1-3-6-15)19-11-8-17(9-12-19)7-4-10-18-14-17/h1-3,5-6,18H,4,7-14H2
InChIKey
MJFCNYBRYLRKQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.97
TPSA
41.57

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.3
Consensus LogP
2.52
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.5

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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