3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 763563
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C1(C(=O)O)(CN(Cc2c(nc3c(c2)cc(cc3)OC)O)CC1)N
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-23-12-2-3-13-10(7-12)6-11(14(20)18-13)8-19-5-4-16(17,9-19)15(21)22/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,18,20)(H,21,22)
• InChIKey: SSKUXISGAJCTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1232976
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6633892
• LogD (pH = 7.4): -1.448089
• Log P: -1.4512976
• Molar Refractivity: 83.9204 cm^3
• Polarizability: 33.94548 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.79
• LOG S: -4.26
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 4