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CAS 1086395-18-7 7-benzyl-2,7-diazaspiro[4.5]decane molecular structure lightbox
CAS RN: 1086395-18-7

7-benzyl-2,7-diazaspiro[4.5]decane

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Batchno.20250412 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1086395-18-7
  • Purity/Analytical Methods: >99.0%
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1086395-18-7 / 7-benzyl-2,7-diazaspiro[4.5]decane

7-benzyl-2,7-diazaspiro[4.5]decane | DTXSID30677269 | 7-benzyl-2,7-diazaspiro(4.5)decane

Standard CAS: 1086395-18-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1086395-18-7
Multi CAS
Yes
Molecular Formula
C15H22N2
Molecular Weight
230.350000
Exact Mass
230.178299
SMILES
C1CC2(CCNC2)CN(C1)CC3=CC=CC=C3
InChI
InChI=1S/C15H22N2/c1-2-5-14(6-3-1)11-17-10-4-7-15(13-17)8-9-16-12-15/h1-3,5-6,16H,4,7-13H2
InChIKey
OFLZQYXCNCHXGP-UHFFFAOYSA-N
Synonyms
7-benzyl-2,7-diazaspiro[4.5]decane DTXSID30677269 7-benzyl-2,7-diazaspiro(4.5)decane RefChem:545504 DTXCID70628018

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.87
TPSA
15.27

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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