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

• ChemBase ID: 838484
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O3/c1-2-5-15-10-20(11-16(15)18(22)23)17(21)12-19-8-13-6-3-4-7-14(13)9-19/h3-4,6-7,15-16H,2,5,8-12H2,1H3,(H,22,23)/t15-,16-/m1/s1
• InChIKey: XXVJJYYVIYONCN-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50532365
• LogD (pH = 7.4): -1.2400247
• Log P: -0.508435
• Molar Refractivity: 88.156 cm^3
• Polarizability: 34.21216 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: 2.47
• LOG S: -3.62
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5