ChemSpider 2D Image | (4R)-4-[(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl]-1'-(tetrahydro-2H-pyran-4-yl)-1,4,5,11-tetrahydrospiro[2,5,9-benzotriazacyclotridecine-8,4'-piperidine]-3,6,10(2H,7H,9H)-trione | C32H39N7O4

(4R)-4-[(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl]-1'-(tetrahydro-2H-pyran-4-yl)-1,4,5,11-tetrahydrospiro[2,5,9-benzotriazacyclotridecine-8,4'-piperidine]-3,6,10(2H,7H,9H)-trione

  • Molecular FormulaC32H39N7O4
  • Average mass585.697 Da
  • Monoisotopic mass585.306335 Da
  • ChemSpider ID90615375
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-4-[(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl]-1'-(tetrahydro-2H-pyran-4-yl)-1,4,5,11-tetrahydrospiro[2,5,9-benzotriazacyclotridecine-8,4'-piperidine]-3,6,10(2H,7H,9H)-trion [German] [ACD/IUPAC Name]
(4R)-4-[(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl]-1'-(tetrahydro-2H-pyran-4-yl)-1,4,5,11-tetrahydrospiro[2,5,9-benzotriazacyclotridecine-8,4'-piperidine]-3,6,10(2H,7H,9H)-trione [ACD/IUPAC Name]
(4R)-4-[(1-Phényl-1H-1,2,3-triazol-4-yl)méthyl]-1'-(tétrahydro-2H-pyran-4-yl)-1,4,5,11-tétrahydrospiro[2,5,9-benzotriazacyclotridecine-8,4'-piperidine]-3,6,10(2H,7H,9H)-trione [French] [ACD/IUPAC Name]
Spiro[8H-2,5,9-benzotriazacyclotridecine-8,4'-piperidine]-3,6,10(2H,7H,9H)-trione, 1,4,5,11-tetrahydro-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1'-(tetrahydro-2H-pyran-4-yl)-, (4R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 162.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 130 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 424.4±7.0 cm3

Click to predict properties on the Chemicalize site






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