ChemSpider 2D Image | (8'S,9a'S)-8'-[(1-Acetyl-4-piperidinyl)(methyl)amino]-1-[2-(tetrahydro-2H-pyran-4-yl)ethyl]tetrahydrospiro[piperidine-4,3'-pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione | C27H45N5O4

(8'S,9a'S)-8'-[(1-Acetyl-4-piperidinyl)(methyl)amino]-1-[2-(tetrahydro-2H-pyran-4-yl)ethyl]tetrahydrospiro[piperidine-4,3'-pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione

  • Molecular FormulaC27H45N5O4
  • Average mass503.677 Da
  • Monoisotopic mass503.347168 Da
  • ChemSpider ID114928887

  • 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'-[(1-Acetyl-4-piperidinyl)(methyl)amino]-1-[2-(tetrahydro-2H-pyran-4-yl)ethyl]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, 8'-[(1-acetyl-4-piperidinyl)methylamino]tetrahydro-1-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-, (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: 740.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 401.7±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -4.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 408.9±5.0 cm3

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