(1r,4r)-4-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 578707
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN[C@@H]2CC[C@H](CC2)O)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C25H34N2O3/c28-23-11-9-22(10-12-23)26-15-20-6-3-4-8-25(20)30-18-24(29)17-27-14-13-19-5-1-2-7-21(19)16-27/h1-8,22-24,26,28-29H,9-18H2/t22-,23-,24?
• InChIKey: RHXOVTISKCRRKU-IHJHTLIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050506
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7613351
• LogD (pH = 7.4): 0.327985
• Log P: 2.9391465
• Molar Refractivity: 120.3567 cm^3
• Polarizability: 47.299107 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.51
• LOG S: -3.09
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8