ChemSpider 2D Image | (1S,5R)-3-[(5-Chloro-2-thienyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one | C16H21ClN2OS

(1S,5R)-3-[(5-Chloro-2-thienyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

  • Molecular FormulaC16H21ClN2OS
  • Average mass324.869 Da
  • Monoisotopic mass324.106323 Da
  • ChemSpider ID29487278

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5R)-3-[(5-Chlor-2-thienyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-on [German] [ACD/IUPAC Name]
(1S,5R)-3-[(5-Chloro-2-thienyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one [ACD/IUPAC Name]
(1S,5R)-3-[(5-Chloro-2-thiényl)méthyl]-6-(cyclopropylméthyl)-3,6-diazabicyclo[3.2.2]nonan-7-one [French] [ACD/IUPAC Name]
3,6-Diazabicyclo[3.2.2]nonan-7-one, 3-[(5-chloro-2-thienyl)methyl]-6-(cyclopropylmethyl)-, (1S,5R)- [ACD/Index Name]
(1S*,5R*)-3-[(5-chloro-2-thienyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 11.52
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 37.69
ACD/KOC (pH 7.4): 395.32
Polar Surface Area: 52 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 245.9±3.0 cm3

Click to predict properties on the Chemicalize site


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