ChemSpider 2D Image | 1-Adamantan-1-yl-3-(4-{(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)urea | C37H49N3O6

1-Adamantan-1-yl-3-(4-{(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)urea

  • Molecular FormulaC37H49N3O6
  • Average mass631.802 Da
  • Monoisotopic mass631.362122 Da
  • ChemSpider ID5133345

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

1-Adamantan-1-yl-3-(4-{(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)harnstoff [German] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(4-{(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)urea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(4-{(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]déc-8-ylméthyl)-6-[4-(hydroxyméthyl)phényl]-1,3-dioxan-2-yl}benzyl)urée [French] [ACD/IUPAC Name]
Urea, N-[[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]

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

DIOX2_020055 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 174.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 55.39
ACD/KOC (pH 5.5): 90.37
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 1403.89
ACD/KOC (pH 7.4): 2290.64
Polar Surface Area: 102 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 485.2±5.0 cm3

Click to predict properties on the Chemicalize site


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