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CAS 316173-29-2 methyl (1S,2S,3S,4R)-3-[(1R)-1-amino-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate molecular structure lightbox
CAS RN: 316173-29-2

methyl (1S,2S,3S,4R)-3-[(1R)-1-amino-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260528 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: LINS855680
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316173-29-2 / spiro[indene-1,4'-piperidine]

Standard CAS: 316173-29-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
316173-29-2
Multi CAS
Yes
Molecular Formula
C13H15N
Molecular Weight
185.260000
Exact Mass
185.120449
InChI
InChI=1S/C13H15N/c1-2-4-12-11(3-1)5-6-13(12)7-9-14-10-8-13/h1-6,14H,7-10H2
InChIKey
QXNXVWNYCKUANQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.26
TPSA
12.03

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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