ChemSpider 2D Image | (8'S,9a'S)-8'-[(1-Acetyl-4-piperidinyl)(methyl)amino]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]tetrahydrospiro[piperidine-4,3'-pyrrolo[1,2-a][1,4]diazepine]-1',5'(2'H,4'H)-dione | C25H38N6O3S

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

  • Molecular FormulaC25H38N6O3S
  • Average mass502.673 Da
  • Monoisotopic mass502.272614 Da
  • ChemSpider ID114928877

  • 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-[(4-methyl-1,3-thiazol-5-yl)methyl]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-[(4-methyl-5-thiazolyl)methyl]-, (8'S,9a'S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.0±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -4.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 117 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 381.8±5.0 cm3

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