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CAS 1445951-83-6 1-Benzyl 8-Tert-Butyl 2-(Hydroxymethyl)-1,8-Diazaspiro[4.5]Decane-1,8-Dicarboxylate molecular structure lightbox
CAS RN: 1445951-83-6

1-Benzyl 8-Tert-Butyl 2-(Hydroxymethyl)-1,8-Diazaspiro[4.5]Decane-1,8-Dicarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1445951-83-6
  • Purity/Analytical Methods: >99.0%
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1445951-83-6 / 1-O-benzyl 8-O-tert-butyl 2-(hydroxymethyl)-1,8-diazaspiro[4.5]decane-1,8-dicarboxylate

Standard CAS: 1445951-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1445951-83-6
Multi CAS
No
Molecular Formula
C22H32N2O5
Molecular Weight
404.500000
Exact Mass
404.231122
SMILES
CC(C)(C)OC(=O)N1CCC2(CCC(N2C(=O)OCC3=CC=CC=C3)CO)CC1
InChI
InChI=1S/C22H32N2O5/c1-21(2,3)29-19(26)23-13-11-22(12-14-23)10-9-18(15-25)24(22)20(27)28-16-17-7-5-4-6-8-17/h4-8,18,25H,9-16H2,1-3H3
InChIKey
MEMQNTUNMQJOEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.35
TPSA
79.31

LogP / Solubility

WLOGP
3.55
MLOGP
3.15
XLogP3
2.7
Consensus LogP
3.13
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

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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