2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 547227
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c12c(nc(cc1O)CN1[C@H](CO)CCC1)ccc(c2)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H20N2O2/c1-11-4-5-15-14(7-11)16(20)8-12(17-15)9-18-6-2-3-13(18)10-19/h4-5,7-8,13,19H,2-3,6,9-10H2,1H3,(H,17,20)/t13-/m0/s1
• InChIKey: VZZWQZLFQYONNG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.260472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16621923
• LogD (pH = 7.4): 1.787913
• Log P: 2.1390877
• Molar Refractivity: 78.5254 cm^3
• Polarizability: 31.789812 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: 2.69
• LOG S: -2.48
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3