ChemSpider 2D Image | 2-[(3'R,8'E,10a'S,14a'R)-3'-Benzyl-2',5'-dioxo-1',2,2',3,3',4',5,5',6,7',10',10a',11',13',14',14a'-hexadecahydro-12'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecin]-12'-yl]-N-[2-(difluoromethox y)phenyl]acetamide | C33H40F2N4O5

2-[(3'R,8'E,10a'S,14a'R)-3'-Benzyl-2',5'-dioxo-1',2,2',3,3',4',5,5',6,7',10',10a',11',13',14',14a'-hexadecahydro-12'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecin]-12'-yl]-N-[2-(difluoromethox y)phenyl]acetamide

  • Molecular FormulaC33H40F2N4O5
  • Average mass610.691 Da
  • Monoisotopic mass610.296692 Da
  • ChemSpider ID114958997

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(3'R,8'E,10a'S,14a'R)-3'-Benzyl-2',5'-dioxo-1',2,2',3,3',4',5,5',6,7',10',10a',11',13',14',14a'-hexadecahydro-12'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecin]-12'-yl]-N-[2-(difluoromethox y)phenyl]acetamide [ACD/IUPAC Name]
Spiro[4H-pyran-4,6'(12'H)-pyrido[4,3-e][1,4]diazacyclododecine]-12'-acetamide, N-[2-(difluoromethoxy)phenyl]-1',2,2',3,3',4',5,5',6,7',10',10'a,11',13',14',14'a-hexadecahydro-2',5'-dioxo-3'-(phenylmet hyl)-, (3'R,8'E,10'aS,14'aR)- [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: 834.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 458.4±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 161.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 47.79
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 95.23
ACD/KOC (pH 7.4): 846.89
Polar Surface Area: 109 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 471.1±5.0 cm3

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