(2R)-1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydroquinoline-3,4-diol

• ChemBase ID: 195182
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: N1(c2c(C(C([C@H]1C)O)O)cc(cc2)C)C(=O)c1ccccc1
• Canonical SMILES: OC1C(O)c2cc(C)ccc2N([C@@H]1C)C(=O)c1ccccc1
• InChI: InChI=1S/C18H19NO3/c1-11-8-9-15-14(10-11)17(21)16(20)12(2)19(15)18(22)13-6-4-3-5-7-13/h3-10,12,16-17,20-21H,1-2H3/t12-,16?,17?/m1/s1
• InChIKey: NAMNMMFNDHEMSZ-AXOLYNHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydroquinoline-3,4-diol
• IUPAC Traditional name: (2R)-1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinoline-3,4-diol

Database IDs

• PubChem SID: 164251092
• PubChem CID: 16398518

CALCULATED PROPERTIES

• Acid pKa: 13.058061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3497505
• LogD (pH = 7.4): 2.3497496
• Log P: 2.3497505
• Molar Refractivity: 84.647 cm^3
• Polarizability: 32.56651 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomer of 103
• Classification: Rare Derivatives of Natural Compounds