(3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 749410
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: N1(C(=O)c2c(c(O)ccc2)O)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C19H19NO5/c1-11-5-2-3-6-12(11)14-9-20(10-15(14)19(24)25)18(23)13-7-4-8-16(21)17(13)22/h2-8,14-15,21-22H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: UNQLHYHCPGSCEM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9225624
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5261242
• LogD (pH = 7.4): -0.14275156
• Log P: 3.1107552
• Molar Refractivity: 92.1263 cm^3
• Polarizability: 34.75841 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.18
• LOG S: -2.97
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3