(2S,4S)-4-acetamido-N-ethyl-1-(8-fluoroquinoline-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 523284
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(n1)c(F)ccc2)NC(=O)C
• InChI: InChI=1S/C19H21FN4O3/c1-3-21-18(26)16-9-13(22-11(2)25)10-24(16)19(27)15-8-7-12-5-4-6-14(20)17(12)23-15/h4-8,13,16H,3,9-10H2,1-2H3,(H,21,26)(H,22,25)/t13-,16-/m0/s1
• InChIKey: AUYLKWJZSXRTRJ-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-acetamido-N-ethyl-1-(8-fluoroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-acetamido-N-ethyl-1-(8-fluoroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(acetylamino)-N-ethyl-1-[(8-fluoroquinolin-2-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39099076
• LogD (pH = 7.4): 0.39099076
• Log P: 0.39099082
• Molar Refractivity: 95.9531 cm^3
• Polarizability: 37.745914 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.21
• LOG S: -2.19
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4