(2S)-1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 207006
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1[C@H](C(=O)O)CCC1)cc3)CCCC2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H21NO6/c22-18(21-9-3-6-16(21)19(23)24)11-26-12-7-8-14-13-4-1-2-5-15(13)20(25)27-17(14)10-12/h7-8,10,16H,1-6,9,11H2,(H,23,24)/t16-/m0/s1
• InChIKey: ZWMSMMYCLMIXIK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164262916
• PubChem CID: 6352207

CALCULATED PROPERTIES

• Acid pKa: 3.2089822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30867645
• LogD (pH = 7.4): -1.4836748
• Log P: 1.9601748
• Molar Refractivity: 95.1218 cm^3
• Polarizability: 36.970284 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