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

• ChemBase ID: 432561
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c12c(c(cc(n1)CN1[C@H](CO)CCC1)O)c(ccc2C)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H22N2O2/c1-11-5-6-12(2)17-16(11)15(21)8-13(18-17)9-19-7-3-4-14(19)10-20/h5-6,8,14,20H,3-4,7,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChIKey: VVZYLAIRFWXRND-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72411036
• LogD (pH = 7.4): 2.3280115
• Log P: 2.6525092
• Molar Refractivity: 83.5666 cm^3
• Polarizability: 33.556473 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -2.97
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3