ChemSpider 2D Image | trans-4-{[({(4S)-2-[(3',5-Dimethyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2,8-diazaspiro[4.5]dec-4-yl}carbonyl)amino]methyl}cyclohexanecarboxylic acid | C26H35N5O6

trans-4-{[({(4S)-2-[(3',5-Dimethyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2,8-diazaspiro[4.5]dec-4-yl}carbonyl)amino]methyl}cyclohexanecarboxylic acid

  • Molecular FormulaC26H35N5O6
  • Average mass513.586 Da
  • Monoisotopic mass513.258728 Da
  • ChemSpider ID62689655
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-Aza-8-azoniaspiro[4.5]decane, 4-[[[(trans-4-carboxycyclohexyl)methyl]amino]carbonyl]-2-[(3',5-dimethyl[3,5'-biisoxazol]-4'-yl)carbonyl]-, inner salt, (4S)- [ACD/Index Name]
Acide trans-4-{[({(4S)-2-[(3',5-diméthyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2,8-diazaspiro[4.5]déc-4-yl}carbonyl)amino]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[[(4S)-2-[(3',5-dimethyl[3,5'-biisoxazol]-4'-yl)carbonyl]-2,8-diazaspiro[4.5]dec-4-yl]carbonyl]amino]methyl]-, trans- [ACD/Index Name]
trans-4-{[({(4S)-2-[(3',5-Dimethyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2,8-diazaspiro[4.5]dec-4-yl}carbonyl)amino]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-{[({(4S)-2-[(3',5-Dimethyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2,8-diazaspiro[4.5]dec-4-yl}carbonyl)amino]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
trans-4-{[({(4S)-2-[(3',5-Dimethyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2-aza-8-azoniaspiro[4.5]dec-4-yl}carbonyl)amino]methyl}cyclohexancarboxylat [German] [ACD/IUPAC Name]
trans-4-{[({(4S)-2-[(3',5-Dimethyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2-aza-8-azoniaspiro[4.5]dec-4-yl}carbonyl)amino]methyl}cyclohexanecarboxylate [ACD/IUPAC Name]
trans-4-{[({(4S)-2-[(3',5-Diméthyl-3,5'-bi-1,2-oxazol-4'-yl)carbonyl]-2-aza-8-azoniaspiro[4.5]déc-4-yl}carbonyl)amino]méthyl}cyclohexanecarboxylate [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 835.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 458.9±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 379.4±5.0 cm3

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