N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 509323
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)NCC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H24N4O3/c1-4-20-19(26)16-8-12(10-23(16)3)21-18(25)14-9-17(24)22-15-6-5-11(2)7-13(14)15/h5-7,9,12,16H,4,8,10H2,1-3H3,(H,20,26)(H,21,25)(H,22,24)/t12-,16-/m0/s1
• InChIKey: LKMDWKLEBBVLOI-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.887541
• LogD (pH = 7.4): 0.3475983
• Log P: 0.44871178
• Molar Refractivity: 100.9216 cm^3
• Polarizability: 37.712025 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.13
• LOG S: -3.0
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4