N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase ID: 853785
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C22H22FN3O/c1-14-6-8-15(9-7-14)21-11-19(18-4-2-3-5-20(18)26-21)22(27)25-13-17-10-16(23)12-24-17/h2-9,11,16-17,24H,10,12-13H2,1H3,(H,25,27)/t16-,17-/m0/s1
• InChIKey: ISHAWQJKTWITCL-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenyl)quinoline-4-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2-(4-methylphenyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.260602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.592716
• LogD (pH = 7.4): 2.1127138
• Log P: 3.5962691
• Molar Refractivity: 103.3212 cm^3
• Polarizability: 42.20945 Å^3
• Polar Surface Area: 54.02 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: 3.11
• LOG S: -4.51
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4