S728-0112 Screening compound: 2-[1-(pyrrolidine-1-carbonyl)-6-oxaspiro[2.5]octan-1-yl]ethan-1-ol

S728-0112 Screening compound: 2-[1-(pyrrolidine-1-carbonyl)-6-oxaspiro[2.5]octan-1-yl]ethan-1-ol
S728-0112 Screening compound: 2-[1-(pyrrolidine-1-carbonyl)-6-oxaspiro[2.5]octan-1-yl]ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S728-0112
2-[1-(pyrrolidine-1-carbonyl)-6-oxaspiro[2.5]octan-1-yl]ethan-1-ol

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S728-0112

Molecular Formula

C14H23NO3 (C14 H23 NO3)

Compound Name

2-[1-(pyrrolidine-1-carbonyl)-6-oxaspiro[2.5]octan-1-yl]ethan-1-ol

IUPAC name

2-[1-(pyrrolidine-1-carbonyl)-6-oxaspiro[2.5]octan-1-yl]ethan-1-ol

SMILES

OCCC(C1)(C11CCOCC1)C(N1CCCC1)=O

InChI

InChI=1S/C14H23NO3/c16-8-3-14(12(17)15-6-1-2-7-15)11-13(14)4-9-18-10-5-13/h16H,1-11H2/t14-/m1/s1

InChI Key

KAHCFSFWPUVUPM-CQSZACIVSA-N

MDL Number (MFCD)

MFCD30463302

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

253.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

0.513

Distribution Coefficient, logD

0.513

Water Solubility, LogSw

-0.22

Polar Surface Area

42.261

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

-0.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

92.86

S728-0112 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S728-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S728-0112?
Check Price and Availability of S728-0112, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S728-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S728-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S728-0112
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S728-0112 available by request