ChemSpider 2D Image | (2-{(3R,4S)-3-[(6-Carbamoyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl]-3,4-dihydroxy-1-pyrrolidinyl}-2-oxoethoxy)acetic acid | C17H20N4O7

(2-{(3R,4S)-3-[(6-Carbamoyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl]-3,4-dihydroxy-1-pyrrolidinyl}-2-oxoethoxy)acetic acid

  • Molecular FormulaC17H20N4O7
  • Average mass392.363 Da
  • Monoisotopic mass392.133209 Da
  • ChemSpider ID68382487

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2-{(3R,4S)-3-[(6-Carbamoyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl]-3,4-dihydroxy-1-pyrrolidinyl}-2-oxoethoxy)acetic acid [ACD/IUPAC Name]
(2-{(3R,4S)-3-[(6-Carbamoyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl]-3,4-dihydroxy-1-pyrrolidinyl}-2-oxoethoxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[2-[(3R,4S)-3-[[6-(aminocarbonyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]methyl]-3,4-dihydroxy-1-pyrrolidinyl]-2-oxoethoxy]- [ACD/Index Name]
Acide (2-{(3R,4S)-3-[(6-carbamoyl-1H-pyrrolo[2,3-b]pyridin-1-yl)méthyl]-3,4-dihydroxy-1-pyrrolidinyl}-2-oxoéthoxy)acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 695.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.4±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 77.4±7.0 dyne/cm
Molar Volume: 239.2±7.0 cm3

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