(2S)-1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 206621
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-10-11-6-7-14(25-2)17(26-3)16(11)27-19(24)12(10)9-15(21)20-8-4-5-13(20)18(22)23/h6-7,13H,4-5,8-9H2,1-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: VLJQMVXCAOXMRP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164262531
• PubChem CID: 6352165

CALCULATED PROPERTIES

• Acid pKa: 3.2603717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1969615
• LogD (pH = 7.4): -2.4107623
• Log P: 1.0234357
• Molar Refractivity: 94.367 cm^3
• Polarizability: 36.57864 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