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

• ChemBase ID: 663295
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H25ClN2O2/c1-18(6-7-20)9-14-10-19(11-15(14)12-21)8-13-2-4-16(17)5-3-13/h2-5,14-15,20-21H,6-12H2,1H3/t14-,15-/m1/s1
• InChIKey: UPXYDVZWSMULLM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(4-chlorobenzyl)-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): -3.8238366
• LogD (pH = 7.4): -1.2815613
• Log P: 0.8828311
• Molar Refractivity: 87.5686 cm^3
• Polarizability: 34.165657 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: 1.08
• LOG S: -1.4
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7