ChemSpider 2D Image | (8'S,9a'S)-8'-[Methyl(1-methyl-4-piperidinyl)amino]-1-[4-(2-methyl-2-propanyl)benzyl]tetrahydrospiro[piperidine-4,3'-pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione | C30H47N5O2

(8'S,9a'S)-8'-[Methyl(1-methyl-4-piperidinyl)amino]-1-[4-(2-methyl-2-propanyl)benzyl]tetrahydrospiro[piperidine-4,3'-pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione

  • Molecular FormulaC30H47N5O2
  • Average mass509.727 Da
  • Monoisotopic mass509.372986 Da
  • ChemSpider ID114929027

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8'S,9a'S)-8'-[Methyl(1-methyl-4-piperidinyl)amino]-1-[4-(2-methyl-2-propanyl)benzyl]tetrahydrospiro[piperidine-4,3'-pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione [ACD/IUPAC Name]
Spiro[piperidine-4,3'-[3H]pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]tetrahydro-8'-[methyl(1-methyl-4-piperidinyl)amino]-, (8'S,9a'S)- [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: 676.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.7±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 434.4±5.0 cm3

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