(3S,4S)-4-propyl-1-[3-(pyrazin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 498011
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1nccnc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1nccnc1
• InChI: InChI=1S/C15H21N3O3/c1-2-3-11-9-18(10-13(11)15(20)21)14(19)5-4-12-8-16-6-7-17-12/h6-8,11,13H,2-5,9-10H2,1H3,(H,20,21)/t11-,13-/m1/s1
• InChIKey: LNWKTPHHGKMDFR-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[3-(pyrazin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[3-(pyrazin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[3-(2-pyrazinyl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9446754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3898996
• LogD (pH = 7.4): -3.0170202
• Log P: 0.17310299
• Molar Refractivity: 76.1451 cm^3
• Polarizability: 29.826326 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.85
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6