ChemSpider 2D Image | (1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-[2-oxo-2-(1-piperidinyl)ethyl]-4-oxa-6,12,15-triazatricyclo[13.3.1.0~5,10~]nonadeca-5,7,9-triene-11,14-dione | C32H39N7O4

(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-[2-oxo-2-(1-piperidinyl)ethyl]-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5,7,9-triene-11,14-dione

  • Molecular FormulaC32H39N7O4
  • Average mass585.697 Da
  • Monoisotopic mass585.306335 Da
  • ChemSpider ID84488669

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-[2-oxo-2-(1-piperidinyl)ethyl]-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5,7,9-trien-11,14-dion [German] [ACD/IUPAC Name]
(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-[2-oxo-2-(1-piperidinyl)ethyl]-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5,7,9-triene-11,14-dione [ACD/IUPAC Name]
(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)méthyl]-18-[2-oxo-2-(1-pipéridinyl)éthyl]-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadéca-5,7,9-triène-11,14-dione [French] [ACD/IUPAC Name]
9,13-Methano-9H-pyrido[2,3-b][1,5,8]oxadiazacyclotetradecine-5,8-dione, 6,7,10,11,12,13,14,15-octahydro-12-[2-oxo-2-(1-piperidinyl)ethyl]-7-[[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]methyl]-, (7R,12S,1 3R)- [ACD/Index Name]

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: 1.691
Molar Refractivity: 162.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.29
ACD/KOC (pH 5.5): 331.25
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.30
ACD/KOC (pH 7.4): 331.37
Polar Surface Area: 123 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 425.2±7.0 cm3

Click to predict properties on the Chemicalize site


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