(3S,4R)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 611230
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cn(nc1)CCC(=O)O)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H20N4O4/c22-16(23)3-6-21-9-12(7-19-21)8-20-10-14(15(11-20)17(24)25)13-1-4-18-5-2-13/h1-2,4-5,7,9,14-15H,3,6,8,10-11H2,(H,22,23)(H,24,25)/t14-,15+/m0/s1
• InChIKey: WEZREJXJGVAABW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[1-(2-carboxyethyl)pyrazol-4-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8508928
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.375945
• LogD (pH = 7.4): -5.8944335
• Log P: -3.5335612
• Molar Refractivity: 100.3247 cm^3
• Polarizability: 34.29367 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.68
• LOG S: -1.9
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7