2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-5,7-dimethylquinolin-8-ol

• ChemBase ID: 757350
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc2c(n1)c(O)c(cc2C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-9-13(2)17(23)16-14(12)5-6-15(20-16)18(24)22-8-7-19(25,11-22)10-21(3)4/h5-6,9,23,25H,7-8,10-11H2,1-4H3
• InChIKey: BHUUFILTSQNGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-5,7-dimethylquinolin-8-ol
• IUPAC Traditional name: 2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-5,7-dimethylquinolin-8-ol
• Synonyms: 2-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-5,7-dimethyl-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.714807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4553685
• LogD (pH = 7.4): 0.14217597
• Log P: 1.3537288
• Molar Refractivity: 97.31 cm^3
• Polarizability: 38.222965 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -1.45
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3