K781-4044 Screening compound: N-(butan-2-yl)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-nitrobenzamide

K781-4044 Screening compound: N-(butan-2-yl)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-nitrobenzamide
K781-4044 Screening compound: N-(butan-2-yl)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-4044
N-(butan-2-yl)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-nitrobenzamide

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

K781-4044

Molecular Formula

C18H25N3O5 (C18 H25 N3 O5)

Compound Name

N-(butan-2-yl)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-3-nitrobenzamide

IUPAC name

N-(butan-2-yl)-4-{14-dioxa-8-azaspiro[4.5]decan-8-yl}-3-nitrobenzamide

SMILES

CCC(C)NC(c(cc1)cc([N+]([O-])=O)c1N(CC1)CCC11OCCO1)=O

InChI

InChI=1S/C18H25N3O5/c1-3-13(2)19-17(22)14-4-5-15(16(12-14)21(23)24)20-8-6-18(7-9-20)25-10-11-26-18/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,22)/t13-/m0/s1

InChI Key

LXCHLZMTFOLNAQ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD02937312

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.810

Distribution Coefficient, logD

1.810

Water Solubility, LogSw

-2.44

Polar Surface Area

75.034

Acid Dissociation Constant (pKa)

13.09

Base Dissociation Constant (pKb)

-0.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.10

K781-4044 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with K781-4044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-4044?
Check Price and Availability of K781-4044, 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 K781-4044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-4044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-4044
  • 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 K781-4044 available by request