3-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}propanoic acid

• ChemBase ID: 795560
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(c(nccn1)c1ccc(cc1)CCC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C17H19N3O2/c21-15(22)8-5-13-3-6-14(7-4-13)16-17(19-10-9-18-16)20-11-1-2-12-20/h3-4,6-7,9-10H,1-2,5,8,11-12H2,(H,21,22)
• InChIKey: BJFHKIQRWZNOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}propanoic acid
• IUPAC Traditional name: 3-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}propanoic acid
• Synonyms: 3-[4-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0231247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2714636
• LogD (pH = 7.4): -0.38574067
• Log P: 2.7615924
• Molar Refractivity: 84.7001 cm^3
• Polarizability: 33.29484 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.24
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5