N113-0016 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-N-(cyclopropylmethyl)-N-propylbutanamide

N113-0016 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-N-(cyclopropylmethyl)-N-propylbutanamide
N113-0016 Screening compound: 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-N-(cyclopropylmethyl)-N-propylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N113-0016
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-N-(cyclopropylmethyl)-N-propylbutanamide

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

N113-0016

Molecular Formula

C25H39N3O (C25 H39 N3 O)

Compound Name

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-2-yl]-N-(cyclopropylmethyl)-N-propylbutanamide

IUPAC name

4-[(1S2R5S)-7-benzyl-37-diazabicyclo[3.3.1]nonan-2-yl]-N-(cyclopropylmethyl)-N-propylbutanamide

SMILES

CCCN(CC1CC1)C(CCC[C@H]1NC[C@H]2CN(Cc3ccccc3)C[C@@H]1C2)=O

InChI

InChI=1S/C25H39N3O/c1-2-13-28(18-21-11-12-21)25(29)10-6-9-24-23-14-22(15-26-24)17-27(19-23)16-20-7-4-3-5-8-20/h3-5,7-8,21-24,26H,2,6,9-19H2,1H3/t22-,23+,24-/m1/s1

InChI Key

MAJQBMKPKWYACC-TZRRMPRUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

397.6

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.736

Distribution Coefficient, logD

1.627

Water Solubility, LogSw

-3.89

Polar Surface Area

32.251

Acid Dissociation Constant (pKa)

24.47

Base Dissociation Constant (pKb)

9.51

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

72.00

N113-0016 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with N113-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N113-0016?
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What is the minimum amount of N113-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N113-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N113-0016
  • 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 N113-0016 available by request