(3aS,6aS)-2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 509188
• Molecular Formular: C17H16FN3O4
• Molecular Mass: 345.3250432
• Monoisotopic Mass: 345.11248423
• SMILES: [C@]12(CN(C(=O)c3c4c([nH]c(=O)c3)ccc(c4)F)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C17H16FN3O4/c18-10-1-2-13-11(3-10)12(4-14(22)20-13)15(23)21-6-9-5-19-7-17(9,8-21)16(24)25/h1-4,9,19H,5-8H2,(H,20,22)(H,24,25)/t9-,17-/m0/s1
• InChIKey: CCHPLZHPYIMGPR-XYZCENFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9331715
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7273028
• LogD (pH = 7.4): -2.7264154
• Log P: -2.7263873
• Molar Refractivity: 87.4853 cm^3
• Polarizability: 32.47345 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.71
• LOG S: -1.56
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2