2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase ID: 770113
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c12c(c(cc(n1)CN1C[C@H]([C@@H](C1)CO)CO)O)c(ccc2C)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3/c1-11-3-4-12(2)18-17(11)16(23)5-15(19-18)8-20-6-13(9-21)14(7-20)10-22/h3-5,13-14,21-22H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: NANPTBGAJQQTKV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• Synonyms: 2-{[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367102
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6917533
• LogD (pH = 7.4): 0.90568835
• Log P: 1.222546
• Molar Refractivity: 90.2071 cm^3
• Polarizability: 36.000244 Å^3
• Polar Surface Area: 76.82 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: 1.08
• LOG S: -1.42
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4