(2S)-1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 201983
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H19NO6/c1-10-9-26-16-8-17-13(6-12(10)16)11(2)14(20(25)27-17)7-18(22)21-5-3-4-15(21)19(23)24/h6,8-9,15H,3-5,7H2,1-2H3,(H,23,24)/t15-/m0/s1
• InChIKey: GYIJLLWCMRKVHP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164257893
• PubChem CID: 6351667

CALCULATED PROPERTIES

• Acid pKa: 3.3772888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.097955726
• LogD (pH = 7.4): -1.3972228
• Log P: 2.011323
• Molar Refractivity: 95.3229 cm^3
• Polarizability: 37.59707 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds