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

• ChemBase ID: 399357
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12c(c(cc(n1)CN1C[C@H](N3CCN(CC3)C)[C@H](C1)O)O)c(ccc2C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H30N4O2/c1-14-4-5-15(2)21-20(14)18(26)10-16(22-21)11-24-12-17(19(27)13-24)25-8-6-23(3)7-9-25/h4-5,10,17,19,27H,6-9,11-13H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
• InChIKey: YTPQANKMDXXYES-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.425756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6211679
• LogD (pH = 7.4): 1.0899872
• Log P: 2.0007179
• Molar Refractivity: 107.796 cm^3
• Polarizability: 43.247505 Å^3
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.72
• LOG S: -1.51
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 3