N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 350175
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H19N3O3/c1-19-8-11(7-12(19)9-20)17-15(21)13-6-10-4-2-3-5-14(10)18-16(13)22/h2-6,11-12,20H,7-9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m1/s1
• InChIKey: XEPDWOKTRHAKND-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1H-quinoline-3-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.770054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5672674
• LogD (pH = 7.4): -0.7992439
• Log P: -0.06236967
• Molar Refractivity: 84.6206 cm^3
• Polarizability: 31.679792 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.14
• LOG S: -2.83
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 3