(2S)-1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 207332
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-10-12(9-16(21)20-6-4-5-13(20)18(22)23)19(24)27-15-8-11(25-2)7-14(26-3)17(10)15/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: OMIYGLNIEPOZIV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164263242
• PubChem CID: 6352280

CALCULATED PROPERTIES

• Acid pKa: 3.1137233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3344672
• LogD (pH = 7.4): -2.4359946
• Log P: 1.0234357
• Molar Refractivity: 94.367 cm^3
• Polarizability: 36.577007 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds