(3S,4R)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 688792
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O3/c24-20(14-22-10-16-8-4-5-9-17(16)11-22)23-12-18(19(13-23)21(25)26)15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: BKTJSTPNBLHCDK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9647362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31922594
• LogD (pH = 7.4): -1.026211
• Log P: -0.31896234
• Molar Refractivity: 99.049 cm^3
• Polarizability: 38.27519 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.15
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4