ChemSpider 2D Image | (1R,5S)-7-{4-[3-(2-Chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide | C33H32Cl3F2N3O2

(1R,5S)-7-{4-[3-(2-Chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

  • Molecular FormulaC33H32Cl3F2N3O2
  • Average mass646.982 Da
  • Monoisotopic mass645.152832 Da
  • ChemSpider ID17245301
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,5S)-7-{4-[3-(2-Chlor-3,6-difluorphenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorbenzyl)-3,9-diazabicyclo[3.3.1]non-6-en-6-carboxamid [German] [ACD/IUPAC Name]
(1R,5S)-7-{4-[3-(2-Chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide [ACD/IUPAC Name]
(1R,5S)-7-{4-[3-(2-Chloro-3,6-difluorophénoxy)propyl]phényl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ène-6-carboxamide [French] [ACD/IUPAC Name]
3,9-Diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-, (1R,5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 781.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.7±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 166.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 192.34
ACD/KOC (pH 5.5): 234.40
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 6688.11
ACD/KOC (pH 7.4): 8150.53
Polar Surface Area: 54 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 456.1±5.0 cm3

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