ChemSpider 2D Image | 2-[4-({2-[(2S,5R)-2-(Aminomethyl)-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid | C21H29N5O3

2-[4-({2-[(2S,5R)-2-(Aminomethyl)-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid

  • Molecular FormulaC21H29N5O3
  • Average mass399.487 Da
  • Monoisotopic mass399.227051 Da
  • ChemSpider ID25057338

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[4-({2-[(2S,5R)-2-(Aminomethyl)-5-ethinyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinsäure [German] [ACD/IUPAC Name]
2-[4-({2-[(2S,5R)-2-(Aminomethyl)-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid [ACD/IUPAC Name]
2-[4-({2-[(2s,5r)-2-(Aminomethyl)-5-Ethynylpyrrolidin-1-Yl]-2-Oxoethyl}amino)-4-Methylpiperidin-1-Yl]isonicotinic Acid
4-Pyridinecarboxylic acid, 2-[4-[[2-[(2S,5R)-2-(aminomethyl)-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-piperidinyl]- [ACD/Index Name]
Acide 2-[4-({2-[(2S,5R)-2-(aminométhyl)-5-éthynyl-1-pyrrolidinyl]-2-oxoéthyl}amino)-4-méthyl-1-pipéridinyl]isonicotinique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 686.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 369.0±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 308.1±5.0 cm3

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