N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase ID: 467251
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O2/c1-13-6-8-14(9-7-13)18-10-16(15-4-2-3-5-17(15)23-18)21(26)24-19-11-22-12-20(19)25/h2-10,19-20,22,25H,11-12H2,1H3,(H,24,26)/t19-,20-/m1/s1
• InChIKey: AXYLOCFSJHGSFF-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-methylphenyl)quinoline-4-carboxamide
• Synonyms: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154014
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55012417
• LogD (pH = 7.4): 0.4038753
• Log P: 2.6452177
• Molar Refractivity: 100.1479 cm^3
• Polarizability: 41.338943 Å^3
• Polar Surface Area: 74.25 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: 1.95
• LOG S: -3.4
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3