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

• ChemBase ID: 664867
• Molecular Formular: C16H24Cl2N2O2
• Molecular Mass: 347.27996
• Monoisotopic Mass: 346.12148338
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H24Cl2N2O2/c1-19(4-5-21)7-13-9-20(10-14(13)11-22)8-12-2-3-15(17)6-16(12)18/h2-3,6,13-14,21-22H,4-5,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: RDHSFNYMEPAIAQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(2,4-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): -2.5965638
• LogD (pH = 7.4): -0.54134977
• Log P: 1.4868758
• Molar Refractivity: 92.3734 cm^3
• Polarizability: 36.06065 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