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CAS 1159823-70-7 2-benzyl-2,5-diazaspiro[3.4]octane molecular structure lightbox
CAS RN: 1159823-70-7

2-benzyl-2,5-diazaspiro[3.4]octane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1159823-70-7
  • Purity/Analytical Methods: >99.0%
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1159823-70-7 / 2-benzyl-2,5-diazaspiro[3.4]octane;dihydrochloride

2,5-Diazaspiro[3.4]octane, 2-(phenylmethyl)- | 2-BENZYL-2,5-DIAZA-SPIRO[3.4]OCTANE | SCHEMBL25291191

Standard CAS: 1159823-70-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159823-70-7
Multi CAS
Yes
Molecular Formula
C13H20Cl2N2
Molecular Weight
275.210000
Exact Mass
274.100354
SMILES
C1CC2(CN(C2)CC3=CC=CC=C3)NC1.Cl.Cl
InChI
InChI=1S/C13H18N2.2ClH/c1-2-5-12(6-3-1)9-15-10-13(11-15)7-4-8-14-13;;/h1-3,5-6,14H,4,7-11H2;2*1H
InChIKey
OSPAKUAJRJRURC-UHFFFAOYSA-N
Synonyms
2,5-Diazaspiro[3.4]octane, 2-(phenylmethyl)- 2-BENZYL-2,5-DIAZA-SPIRO[3.4]OCTANE SCHEMBL25291191 SB50953 DB-364590

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.18
TPSA
15.27

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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