ChemSpider 2D Image | (3R)-1'-{[1-(4-Methoxyphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-3-methyl-3,4,8,9,10,11-hexahydrospiro[1,4,11-benzoxadiazacyclotetradecine-6,4'-piperidine]-5,12(2H,7H)-dione | C31H38N6O5

(3R)-1'-{[1-(4-Methoxyphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-3-methyl-3,4,8,9,10,11-hexahydrospiro[1,4,11-benzoxadiazacyclotetradecine-6,4'-piperidine]-5,12(2H,7H)-dione

  • Molecular FormulaC31H38N6O5
  • Average mass574.671 Da
  • Monoisotopic mass574.290344 Da
  • ChemSpider ID77210380

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1'-{[1-(4-Methoxyphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-3-methyl-3,4,8,9,10,11-hexahydrospiro[1,4,11-benzoxadiazacyclotetradecine-6,4'-piperidine]-5,12(2H,7H)-dion [German] [ACD/IUPAC Name]
(3R)-1'-{[1-(4-Methoxyphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-3-methyl-3,4,8,9,10,11-hexahydrospiro[1,4,11-benzoxadiazacyclotetradecine-6,4'-piperidine]-5,12(2H,7H)-dione [ACD/IUPAC Name]
(3R)-1'-{[1-(4-Méthoxyphényl)-5-méthyl-1H-1,2,4-triazol-3-yl]carbonyl}-3-méthyl-3,4,8,9,10,11-hexahydrospiro[1,4,11-benzoxadiazacyclotetradecine-6,4'-piperidine]-5,12(2H,7H)-dione [French] [ACD/IUPAC Name]
Spiro[6H-1,4,11-benzoxadiazacyclotetradecine-6,4'-piperidine]-5,12(2H,7H)-dione, 3,4,8,9,10,11-hexahydro-1'-[[1-(4-methoxyphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl]-3-methyl-, (3R)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 158.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.58
ACD/KOC (pH 5.5): 457.66
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.58
ACD/KOC (pH 7.4): 457.74
Polar Surface Area: 128 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 436.1±7.0 cm3

Click to predict properties on the Chemicalize site


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