2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]propane-1,3-diol

• ChemBase ID: 469968
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNC(CO)CO)cccc1)O
• Canonical SMILES: OCC(NCc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)CO
• InChI: InChI=1S/C22H30N2O4/c25-14-20(15-26)23-11-18-6-3-4-8-22(18)28-16-21(27)13-24-10-9-17-5-1-2-7-19(17)12-24/h1-8,20-21,23,25-27H,9-16H2
• InChIKey: VYMSEAWBMIASOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]propane-1,3-diol
• IUPAC Traditional name: 2-[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)amino]propane-1,3-diol
• Synonyms: 2-({2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}amino)-1,3-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993678
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.8645425
• LogD (pH = 7.4): -0.36726758
• Log P: 1.2061577
• Molar Refractivity: 109.9278 cm^3
• Polarizability: 43.11169 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.82
• LOG S: -1.08
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 10