2-({[(3R,4R)-1-[(2,6-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 615658
• Molecular Formular: C16H24Cl2N2O2
• Molecular Mass: 347.27996
• Monoisotopic Mass: 346.12148338
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN(CCO)C)c(Cl)cccc1Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C16H24Cl2N2O2/c1-19(5-6-21)7-12-8-20(9-13(12)11-22)10-14-15(17)3-2-4-16(14)18/h2-4,12-13,21-22H,5-11H2,1H3/t12-,13-/m1/s1
• InChIKey: PYNHOZJDJXLPLM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-[(2,6-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-[(2,6-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(2,6-dichlorobenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6005294
• LogD (pH = 7.4): -0.5417625
• Log P: 1.4868758
• Molar Refractivity: 92.3734 cm^3
• Polarizability: 36.065174 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.17
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7