ChemSpider 2D Image | (1R,2S)-2-({1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl}carbonyl)cyclohexanecarboxylic acid | C26H26N2O5

(1R,2S)-2-({1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl}carbonyl)cyclohexanecarboxylic acid

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID25024547

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,2S)-2-({1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isochinolinyl}carbonyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S)-2-({1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl}carbonyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S)-2-({1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]-3,4-dihydro-2(1H)-isoquinoléinyl}carbonyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]-, (1R,2S)- [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: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 25.72
ACD/KOC (pH 5.5): 181.19
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 95 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 329.5±3.0 cm3

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