ChemSpider 2D Image | (1S,9S)-N-[(2S)-1-[(4-Butoxyphenyl)amino]-4-(methylsulfanyl)-1-oxo-2-butanyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carboxamide | C27H36N4O4S

(1S,9S)-N-[(2S)-1-[(4-Butoxyphenyl)amino]-4-(methylsulfanyl)-1-oxo-2-butanyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

  • Molecular FormulaC27H36N4O4S
  • Average mass512.664 Da
  • Monoisotopic mass512.245728 Da
  • ChemSpider ID17463952

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,9S)-N-[(2S)-1-[(4-Butoxyphenyl)amino]-4-(methylsulfanyl)-1-oxo-2-butanyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-carboxamid [German] [ACD/IUPAC Name]
(1S,9S)-N-[(2S)-1-[(4-Butoxyphenyl)amino]-4-(methylsulfanyl)-1-oxo-2-butanyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide [ACD/IUPAC Name]
(1S,9S)-N-[(2S)-1-[(4-Butoxyphényl)amino]-4-(méthylsulfanyl)-1-oxo-2-butanyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-diène-11-carboxamide [French] [ACD/IUPAC Name]
1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxamide, N-[(1S)-1-[[(4-butoxyphenyl)amino]carbonyl]-3-(methylthio)propyl]-1,5,6,8-tetrahydro-8-oxo-, (1S,5S)- [ACD/Index Name]
956954-23-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 842.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 463.3±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.70
ACD/KOC (pH 5.5): 1726.21
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.66
ACD/KOC (pH 7.4): 1725.88
Polar Surface Area: 116 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 402.0±5.0 cm3

Click to predict properties on the Chemicalize site


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