ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,7E,15R)-11-isobutyl-15-(1-methyl-1H-pyrazol-5-yl)-3,12-dioxo-1'H-spiro[2,13-diazabicyclo[11.2.1]hexadec-7-ene-4,4'-piperidine]-1'-carboxylate | C31H49N5O4

2-Methyl-2-propanyl (1S,7E,15R)-11-isobutyl-15-(1-methyl-1H-pyrazol-5-yl)-3,12-dioxo-1'H-spiro[2,13-diazabicyclo[11.2.1]hexadec-7-ene-4,4'-piperidine]-1'-carboxylate

  • Molecular FormulaC31H49N5O4
  • Average mass555.752 Da
  • Monoisotopic mass555.378479 Da
  • ChemSpider ID108689111

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-Methyl-2-propanyl (1S,7E,15R)-11-isobutyl-15-(1-methyl-1H-pyrazol-5-yl)-3,12-dioxo-1'H-spiro[2,13-diazabicyclo[11.2.1]hexadec-7-ene-4,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
Spiro[1,12-diazabicyclo[11.2.1]hexadec-6-ene-10,4'-piperidine]-1'-carboxylic acid, 3-(2-methylpropyl)-14-(1-methyl-1H-pyrazol-5-yl)-2,11-dioxo-, 1,1-dimethylethyl ester, (6E,13S,14R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 734.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.1±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 157.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 767.88
ACD/KOC (pH 5.5): 4043.96
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 768.43
ACD/KOC (pH 7.4): 4046.83
Polar Surface Area: 97 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 462.4±7.0 cm3

Click to predict properties on the Chemicalize site


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