8-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methyl-2-phenyl-4H-chromen-4-one

• ChemBase ID: 218889
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12c(C(=O)N3[C@H](CO)CCC3)cccc2c(=O)c(c(o1)c1ccccc1)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C22H21NO4/c1-14-19(25)17-10-5-11-18(22(26)23-12-6-9-16(23)13-24)21(17)27-20(14)15-7-3-2-4-8-15/h2-5,7-8,10-11,16,24H,6,9,12-13H2,1H3/t16-/m0/s1
• InChIKey: YRSXBHJPHSJTJR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methyl-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 8-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methyl-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164274799
• PubChem CID: 16408829

CALCULATED PROPERTIES

• Acid pKa: 15.093876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4363902
• LogD (pH = 7.4): 2.4363906
• Log P: 2.4363906
• Molar Refractivity: 103.7036 cm^3
• Polarizability: 39.03996 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds