(3S,4R)-1-[2-(1H-indol-3-yl)acetyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 419384
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19(8-14-10-22-18-6-2-1-5-15(14)18)23-11-16(17(12-23)20(25)26)13-4-3-7-21-9-13/h1-7,9-10,16-17,22H,8,11-12H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: JCNPGDWHJUMUFR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(1H-indol-3-yl)acetyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(1H-indol-3-yl)acetyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1H-indol-3-ylacetyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.035022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.056962587
• LogD (pH = 7.4): -1.5875142
• Log P: 0.5562605
• Molar Refractivity: 96.1043 cm^3
• Polarizability: 38.09923 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -1.61
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4