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CAS 500360-86-1 3,9-Diazaspiro[5.5]undecan-2-one, 9-(phenylmethyl)- molecular structure lightbox
CAS RN: 500360-86-1

3,9-Diazaspiro[5.5]undecan-2-one, 9-(phenylmethyl)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS500360-86-1
  • Purity/Analytical Methods: >99.0%
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500360-86-1 / 3-benzyl-3,9-diazaspiro[5.5]undecan-10-one

Standard CAS: 500360-86-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
500360-86-1
Multi CAS
Yes
Molecular Formula
C16H22N2O
Molecular Weight
258.360000
Exact Mass
258.173213
InChI
InChI=1S/C16H22N2O/c19-15-12-16(6-9-17-15)7-10-18(11-8-16)13-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,17,19)
InChIKey
NDDZYCRYGWSPSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.63
TPSA
32.34

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
1.7
Consensus LogP
1.93
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.75

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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