ChemSpider 2D Image | N-{(3S,4S)-4-[(6-Amino-4-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-N'-[2-(3-fluorophenyl)ethyl]-1,2-ethanediamine | C21H30FN5

N-{(3S,4S)-4-[(6-Amino-4-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-N'-[2-(3-fluorophenyl)ethyl]-1,2-ethanediamine

  • Molecular FormulaC21H30FN5
  • Average mass371.495 Da
  • Monoisotopic mass371.248535 Da
  • ChemSpider ID24698706

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,2-Ethanediamine, N1-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl]-N2-[2-(3-fluorophenyl)ethyl]- [ACD/Index Name]
N-{(3S,4S)-4-[(6-Amino-4-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-N'-[2-(3-fluorophenyl)ethyl]-1,2-ethanediamine [ACD/IUPAC Name]
N-{(3S,4S)-4-[(6-Amino-4-méthyl-2-pyridinyl)méthyl]-3-pyrrolidinyl}-N'-[2-(3-fluorophényl)éthyl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-{(3S,4S)-4-[(6-Amino-4-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-N'-[2-(3-fluorphenyl)ethyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480419/
JI4
N1-{(±)-4'-[(6''-amino-4''-methylpyridin-2''-yl)methyl]pyrrolidin-3-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -3.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 318.8±5.0 cm3

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