2-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase ID: 785648
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H18N4O3/c17-15(22)9-3-4-12-11(6-9)14(21)7-10(19-12)8-20-5-1-2-13(20)16(18)23/h3-4,6-7,13H,1-2,5,8H2,(H2,17,22)(H2,18,23)(H,19,21)/t13-/m0/s1
• InChIKey: RBYAYASOWVUCOS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-{[(2S)-2-(aminocarbonyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.594482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.57169485
• LogD (pH = 7.4): -0.029167848
• Log P: -0.01036145
• Molar Refractivity: 84.2522 cm^3
• Polarizability: 33.43375 Å^3
• Polar Surface Area: 122.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.8
• LOG S: -2.12
• Polar Surface Area: 122.54 Å^2
• Rotatable Bonds: 4