1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 707338
• Molecular Formular: C17H17F4N3O2
• Molecular Mass: 371.3293928
• Monoisotopic Mass: 371.12568968
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCn1cc(C(=O)NC[C@H]2NC[C@H](C2)F)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C17H17F4N3O2/c1-2-24-7-11(17(26)23-6-9-3-8(18)5-22-9)16(25)10-4-12(19)13(20)14(21)15(10)24/h4,7-9,22H,2-3,5-6H2,1H3,(H,23,26)/t8-,9-/m0/s1
• InChIKey: QLDMOYCLDWYVPU-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxoquinoline-3-carboxamide
• Synonyms: 1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5387385
• LogD (pH = 7.4): 0.030801034
• Log P: 1.419308
• Molar Refractivity: 87.0059 cm^3
• Polarizability: 31.857363 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.8
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4