ChemSpider 2D Image | 1-Ethyl-3-[(3'-{(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]urea | C42H49N5O5

1-Ethyl-3-[(3'-{(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]urea

  • Molecular FormulaC42H49N5O5
  • Average mass703.869 Da
  • Monoisotopic mass703.373352 Da
  • ChemSpider ID5124819

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Ethyl-3-[(3'-{(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-[(3'-{(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]urea [ACD/IUPAC Name]
1-Éthyl-3-[(3'-{(2R,4S,5S,6R)-4-[4-(hydroxyméthyl)phényl]-5-méthyl-6-[(4-oxo-1-phényl-1,3,8-triazaspiro[4.5]déc-8-yl)méthyl]-1,3-dioxan-2-yl}-3-biphénylyl)méthyl]urée [French] [ACD/IUPAC Name]
Urea, N-ethyl-N'-[[3'-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1,3-dioxan-2-yl][1,1'-biphenyl]-3-yl]methyl]- [ACD/Index Name]

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

DIOX2_011150 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 953.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.4±3.0 kJ/mol
Flash Point: 530.3±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 202.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 17.24
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 187.35
ACD/KOC (pH 7.4): 865.09
Polar Surface Area: 115 Å2
Polarizability: 80.1±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 541.7±5.0 cm3

Click to predict properties on the Chemicalize site


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