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

• ChemBase ID: 832173
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1Cc2c(C1)cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c25-21(10-11-23-12-17-8-4-5-9-18(17)13-23)24-14-19(20(15-24)22(26)27)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: KBNWDJCOMFGLQT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0721707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41194403
• LogD (pH = 7.4): -0.4851436
• Log P: -0.4056012
• Molar Refractivity: 103.7484 cm^3
• Polarizability: 40.116695 Å^3
• Polar Surface Area: 60.85 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: 2.9
• LOG S: -4.33
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5