(2S)-1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 204531
• Molecular Formular: C18H18ClNO6
• Molecular Mass: 379.79162
• Monoisotopic Mass: 379.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H18ClNO6/c1-9-10-6-12(19)15(25-2)8-14(10)26-18(24)11(9)7-16(21)20-5-3-4-13(20)17(22)23/h6,8,13H,3-5,7H2,1-2H3,(H,22,23)/t13-/m0/s1
• InChIKey: NFEKEXWQVVAZQN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164260441
• PubChem CID: 6351918

CALCULATED PROPERTIES

• Acid pKa: 3.2381742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45620924
• LogD (pH = 7.4): -1.6533296
• Log P: 1.7851516
• Molar Refractivity: 92.7086 cm^3
• Polarizability: 35.975437 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds