ChemSpider 2D Image | 1'-[(2R)-2-Amino-3-(3-fluorophenyl)propanoyl]-16-methyl-4,5,9,10,11,12-hexahydro-2H-spiro[1,5,12-benzoxadiazacyclopentadecine-7,4'-piperidine]-6,13(3H,8H)-dione | C30H39FN4O4

1'-[(2R)-2-Amino-3-(3-fluorophenyl)propanoyl]-16-methyl-4,5,9,10,11,12-hexahydro-2H-spiro[1,5,12-benzoxadiazacyclopentadecine-7,4'-piperidine]-6,13(3H,8H)-dione

  • Molecular FormulaC30H39FN4O4
  • Average mass538.654 Da
  • Monoisotopic mass538.295532 Da
  • ChemSpider ID114752903

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1'-[(2R)-2-Amino-3-(3-fluorophenyl)propanoyl]-16-methyl-4,5,9,10,11,12-hexahydro-2H-spiro[1,5,12-benzoxadiazacyclopentadecine-7,4'-piperidine]-6,13(3H,8H)-dione [ACD/IUPAC Name]
1'-[(2R)-2-Amino-3-(3-fluorophényl)propanoyl]-16-méthyl-4,5,9,10,11,12-hexahydro-2H-spiro[1,5,12-benzoxadiazacyclopentadecine-7,4'-piperidine]-6,13(3H,8H)-dione [French] [ACD/IUPAC Name]
1'-[(2R)-2-Amino-3-(3-fluorphenyl)propanoyl]-16-methyl-4,5,9,10,11,12-hexahydro-2H-spiro[1,5,12-benzoxadiazacyclopentadecine-7,4'-piperidine]-6,13(3H,8H)-dion [German] [ACD/IUPAC Name]
Spiro[1,5,12-benzoxadiazacyclopentadecine-7(2H),4'-piperidine]-6,13(8H)-dione, 1'-[(2R)-2-amino-3-(3-fluorophenyl)-1-oxopropyl]-2,3,4,5,9,10,11,12-octahydro-16-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 839.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 461.3±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 147.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.00
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 31.69
ACD/KOC (pH 7.4): 339.66
Polar Surface Area: 114 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 431.0±5.0 cm3

Click to predict properties on the Chemicalize site


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