ChemSpider 2D Image | (3S,3'S,4'R,6'S,8'R,8a'R)-5-[3-(1H-Benzotriazol-1-yl)-1-propyn-1-yl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-[2-(2-pyridinyl)ethyl]-1,2,3',4',8',8a'-hexahydro-1'H-spiro[indole-3,7'- pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide | C51H43N7O6

(3S,3'S,4'R,6'S,8'R,8a'R)-5-[3-(1H-Benzotriazol-1-yl)-1-propyn-1-yl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-[2-(2-pyridinyl)ethyl]-1,2,3',4',8',8a'-hexahydro-1'H-spiro[indole-3,7'- pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

  • Molecular FormulaC51H43N7O6
  • Average mass849.930 Da
  • Monoisotopic mass849.327454 Da
  • ChemSpider ID5160810

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,3'S,4'R,6'S,8'R,8a'R)-5-[3-(1H-Benzotriazol-1-yl)-1-propyn-1-yl]-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-[2-(2-pyridinyl)ethyl]-1,2,3',4',8',8a'-hexahydro-1'H-spiro[indole-3,7'- pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide [ACD/IUPAC Name]
Spiro[3H-indole-3,7'(6'H)-[1H]pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide, 5-[3-(1H-1,2,3-benzotriazol-1-yl)-1-propyn-1-yl]-1,2,3',4',8',8'a-hexahydro-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-di phenyl-N-[2-(2-pyridinyl)ethyl]-, (3S,3'S,4'R,6'S,8'R,8a'R)- [ACD/Index Name]

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

SpOx1_000263 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 242.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 9565.99
ACD/KOC (pH 5.5): 21219.73
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15926.69
ACD/KOC (pH 7.4): 35329.32
Polar Surface Area: 161 Å2
Polarizability: 95.9±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 618.1±7.0 cm3

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