ChemSpider 2D Image | N-(2-Amino-2-methylpropyl)-2-[(1s,4s,5's,5''r)-5''-hydroxydispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1~3,7~]decan]-4-yl]acetamide | C22H36N2O5

N-(2-Amino-2-methylpropyl)-2-[(1s,4s,5's,5''r)-5''-hydroxydispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decan]-4-yl]acetamide

  • Molecular FormulaC22H36N2O5
  • Average mass408.532 Da
  • Monoisotopic mass408.262421 Da
  • ChemSpider ID23322052

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decane]-4-acetamide, N-(2-amino-2-methylpropyl)-5''-hydroxy- [ACD/Index Name]
N-(2-Amino-2-methylpropyl)-2-[(1s,4s,5's,5''r)-5''-hydroxydispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decan]-4-yl]acetamide [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL403610/
N-(2-amino-2-methylpropyl)-2-{5-hydroxydispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 320.0±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.42
Polar Surface Area: 103 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 323.6±5.0 cm3

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