(2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 647788
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(nc2c(c1)cc(cc2)OC)O
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2cc(OC)ccc2nc1O)N
• InChI: InChI=1S/C17H22N4O3/c1-19-17(23)15-7-12(18)9-21(15)8-11-5-10-6-13(24-2)3-4-14(10)20-16(11)22/h3-6,12,15H,7-9,18H2,1-2H3,(H,19,23)(H,20,22)/t12-,15-/m0/s1
• InChIKey: WQELYMZVBVZRAH-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890371
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.788416
• LogD (pH = 7.4): -1.4848646
• Log P: 0.32595864
• Molar Refractivity: 90.3448 cm^3
• Polarizability: 36.481144 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.97
• LOG S: -2.44
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 4