(2R)-1-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 185199
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: N1(C(=O)C(Oc2cc3c(c(cc(=O)o3)c3ccccc3)cc2)C)[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H21NO6/c1-14(22(26)24-11-5-8-19(24)23(27)28)29-16-9-10-17-18(15-6-3-2-4-7-15)13-21(25)30-20(17)12-16/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3,(H,27,28)/t14?,19-/m1/s1
• InChIKey: CMBDKCKWKSHDKO-JANGERMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanoyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164241109
• PubChem CID: 16396209

CALCULATED PROPERTIES

• Acid pKa: 3.289151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6486352
• LogD (pH = 7.4): -0.586595
• Log P: 2.8417811
• Molar Refractivity: 117.1295 cm^3
• Polarizability: 41.71595 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds