(3S,4R)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 656544
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H23N3O3/c1-13-5-2-3-7-15(13)16-11-22(12-17(16)19(24)25)18(23)8-4-6-14-9-20-21-10-14/h2-3,5,7,9-10,16-17H,4,6,8,11-12H2,1H3,(H,20,21)(H,24,25)/t16-,17+/m0/s1
• InChIKey: RQLQPEYDIQASOB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.335213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.045739
• LogD (pH = 7.4): -0.6986676
• Log P: 2.2413726
• Molar Refractivity: 95.1053 cm^3
• Polarizability: 36.071457 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.74
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6