ChemSpider 2D Image | atrasentan | C29H38N2O6

atrasentan

  • Molecular FormulaC29H38N2O6
  • Average mass510.622 Da
  • Monoisotopic mass510.272980 Da
  • ChemSpider ID140321
  • defined stereocentres - 3 of 3 defined stereocentres


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Featured data source



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

(+)-A 127722
(+)-A-127722
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
173937-91-2 [RN]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-, (2R,3R,4S)- [ACD/Index Name]
7970
Acide (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoéthyl]-2-(4-méthoxyphényl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
atrasentan [INN] [Wiki]
atrasentan [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A-147627 [DBID]
ABT 627 [DBID]
ABT-627 [DBID]
CCRIS 4693 [DBID]
NSC720763 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.6±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 40.83
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 8.23
Polar Surface Area: 89 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 429.6±3.0 cm3

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