ChemSpider 2D Image | A-324920 | C29H33Cl2N3O4S

A-324920

  • Molecular FormulaC29H33Cl2N3O4S
  • Average mass590.561 Da
  • Monoisotopic mass589.156860 Da
  • ChemSpider ID32699359

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[2-({2,3-Dichlor-4-[(1R,2R)-2-{[3-(2-oxo-1-pyrrolidinyl)propyl]carbamoyl}cyclopropyl]phenyl}sulfanyl)phenyl]-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[2-({2,3-Dichloro-4-[(1R,2R)-2-{[3-(2-oxo-1-pyrrolidinyl)propyl]carbamoyl}cyclopropyl]phenyl}sulfanyl)phenyl]-3-piperidinecarboxylic acid [ACD/IUPAC Name]
350592-74-4 [RN]
3-Piperidinecarboxylic acid, 1-[2-[[2,3-dichloro-4-[(1R,2R)-2-[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]carbonyl]cyclopropyl]phenyl]thio]phenyl]- [ACD/Index Name]
A-324920
Acide 1-[2-({2,3-dichloro-4-[(1R,2R)-2-{[3-(2-oxo-1-pyrrolidinyl)propyl]carbamoyl}cyclopropyl]phényl}sulfanyl)phényl]-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
D7D824204H
UNII:D7D824204H
UNII-D7D824204H

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 802.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.3±3.0 kJ/mol
Flash Point: 438.9±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 155.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 116.96
ACD/KOC (pH 5.5): 526.88
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 15.66
Polar Surface Area: 115 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 414.4±5.0 cm3

Click to predict properties on the Chemicalize site


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