S995-0987 Screening compound: 1-{4-[(3S,4S)-1-(cyclopropylcarbonyl)-4-(phenoxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-2-methyl-1-propanone

S995-0987 Screening compound: 1-{4-[(3S,4S)-1-(cyclopropylcarbonyl)-4-(phenoxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-2-methyl-1-propanone
S995-0987 Screening compound: 1-{4-[(3S,4S)-1-(cyclopropylcarbonyl)-4-(phenoxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S995-0987
1-{4-[(3S,4S)-1-(cyclopropylcarbonyl)-4-(phenoxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-2-methyl-1-propanone

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

S995-0987

Molecular Formula

C24H34N2O3 (C24 H34 N2 O3)

Compound Name

1-{4-[(3S,4S)-1-(cyclopropylcarbonyl)-4-(phenoxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-2-methyl-1-propanone

IUPAC name

1-{4-[(3S4S)-1-cyclopropanecarbonyl-4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}-2-methylpropan-1-one

SMILES

CC(C)C(N(CC1)CCC1[C@@H](C1)[C@@H](COc2ccccc2)CN1C(C1CC1)=O)=O

InChI

InChI=1S/C24H34N2O3/c1-17(2)23(27)25-12-10-18(11-13-25)22-15-26(24(28)19-8-9-19)14-20(22)16-29-21-6-4-3-5-7-21/h3-7,17-20,22H,8-16H2,1-2H3/t20-,22-/m0/s1

InChI Key

QAIAIWHRURXJMF-UNMCSNQZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.805

Distribution Coefficient, logD

3.805

Water Solubility, LogSw

-3.82

Polar Surface Area

41.519

Acid Dissociation Constant (pKa)

22.91

Base Dissociation Constant (pKb)

0.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S995-0987 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S995-0987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S995-0987?
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What is the minimum amount of S995-0987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S995-0987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S995-0987
  • 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 S995-0987 available by request