5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 312887
• Molecular Formular: C19H22F2N4O3
• Molecular Mass: 392.3997864
• Monoisotopic Mass: 392.16599702
• SMILES: [C@@H]1(N[C@H](CN(C1)c1c(c2c(c(c1F)N)c(=O)c(cn2C1CC1)C(=O)O)F)C)C
• Canonical SMILES: C[C@@H]1N[C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
• InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: sparfloxacin
• Synonyms: Sparfloxacin

Database IDs

• CAS Number: 110871-86-8

CALCULATED PROPERTIES

• Acid pKa: 5.7532086
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.36936733
• LogD (pH = 7.4): -0.04052399
• Log P: -0.043228146
• Molar Refractivity: 101.6938 cm^3
• Polarizability: 36.853016 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base