N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 841588
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)ccc2c1c(F)ccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(n1)c(F)ccc2)CC
• InChI: InChI=1S/C20H25FN4O2/c1-4-25(5-2)20(27)17-11-14(12-24(17)3)22-19(26)16-10-9-13-7-6-8-15(21)18(13)23-16/h6-10,14,17H,4-5,11-12H2,1-3H3,(H,22,26)/t14-,17-/m0/s1
• InChIKey: PHZURDWWBJOFBU-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-8-fluoroquinoline-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41162142
• LogD (pH = 7.4): 1.6441871
• Log P: 1.7445805
• Molar Refractivity: 101.3272 cm^3
• Polarizability: 39.863995 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.92
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5