ChemSpider 2D Image | (4S)-1'-(3,3-Dimethylbutanoyl)-4-[(1-methyl-4-piperidinyl)amino]-1,5,6,7,8,14-hexahydro-2H-spiro[2,8,12-benzotriazacyclohexadecine-11,4'-piperidine]-3,9,13(4H,10H,12H)-trione | C33H52N6O4

(4S)-1'-(3,3-Dimethylbutanoyl)-4-[(1-methyl-4-piperidinyl)amino]-1,5,6,7,8,14-hexahydro-2H-spiro[2,8,12-benzotriazacyclohexadecine-11,4'-piperidine]-3,9,13(4H,10H,12H)-trione

  • Molecular FormulaC33H52N6O4
  • Average mass596.804 Da
  • Monoisotopic mass596.405029 Da
  • ChemSpider ID90615464

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-1'-(3,3-Dimethylbutanoyl)-4-[(1-methyl-4-piperidinyl)amino]-1,5,6,7,8,14-hexahydro-2H-spiro[2,8,12-benzotriazacyclohexadecine-11,4'-piperidine]-3,9,13(4H,10H,12H)-trion [German] [ACD/IUPAC Name]
(4S)-1'-(3,3-Dimethylbutanoyl)-4-[(1-methyl-4-piperidinyl)amino]-1,5,6,7,8,14-hexahydro-2H-spiro[2,8,12-benzotriazacyclohexadecine-11,4'-piperidine]-3,9,13(4H,10H,12H)-trione [ACD/IUPAC Name]
(4S)-1'-(3,3-Diméthylbutanoyl)-4-[(1-méthyl-4-pipéridinyl)amino]-1,5,6,7,8,14-hexahydro-2H-spiro[2,8,12-benzotriazacyclohexadecine-11,4'-piperidine]-3,9,13(4H,10H,12H)-trione [French] [ACD/IUPAC Name]
Spiro[2,8,12-benzotriazacyclohexadecine-11(2H),4'-piperidine]-3,9,13(4H,10H,12H)-trione, 1'-(3,3-dimethyl-1-oxobutyl)-1,5,6,7,8,14-hexahydro-4-[(1-methyl-4-piperidinyl)amino]-, (4S)- [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: 885.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±3.0 kJ/mol
Flash Point: 489.3±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 168.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.20
Polar Surface Area: 123 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 504.0±5.0 cm3

Click to predict properties on the Chemicalize site


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