ChemSpider 2D Image | (3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis[3-(1H-pyrazol-4-yl)-2-propyn-1-yl]hexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one | C34H34N6O3

(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis[3-(1H-pyrazol-4-yl)-2-propyn-1-yl]hexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

  • Molecular FormulaC34H34N6O3
  • Average mass574.672 Da
  • Monoisotopic mass574.269226 Da
  • ChemSpider ID23236580

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis[3-(1H-pyrazol-4-yl)-2-propin-1-yl]hexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-on [German] [ACD/IUPAC Name]
(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis[3-(1H-pyrazol-4-yl)-2-propyn-1-yl]hexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one [ACD/IUPAC Name]
(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-diméthyl-5,7-bis[3-(1H-pyrazol-4-yl)-2-propyn-1-yl]hexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazépin-6-one [French] [ACD/IUPAC Name]
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[3-(1H-pyrazol-4-yl)prop-2-yn-1-yl]hexahydro-6H-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
6H-1,3-Dioxolo[4,5-e][1,3]diazepin-6-one, hexahydro-2,2-dimethyl-4,8-bis(phenylmethyl)-5,7-bis[3-(1H-pyrazol-4-yl)-2-propyn-1-yl]-, (3aS,4R,8R,8aS)- [ACD/Index Name]
(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis-[3-(1H-pyrazol-4-yl)-prop-2-ynyl]-hexahydro-1,3-dioxa-5,7-diaza-azulen-6-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL353917/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 819.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 449.2±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13010.56
ACD/KOC (pH 5.5): 30660.01
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13013.57
ACD/KOC (pH 7.4): 30667.11
Polar Surface Area: 99 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 426.2±5.0 cm3

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