(3R,4S)-4-{[(3,4-dichlorophenyl)methyl](ethyl)amino}oxolan-3-ol

• ChemBase ID: 314514
• Molecular Formular: C13H17Cl2NO2
• Molecular Mass: 290.18558
• Monoisotopic Mass: 289.06363415
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(c(cc1)Cl)Cl)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H17Cl2NO2/c1-2-16(12-7-18-8-13(12)17)6-9-3-4-10(14)11(15)5-9/h3-5,12-13,17H,2,6-8H2,1H3/t12-,13-/m0/s1
• InChIKey: RPVPOCKEWIKLAV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{[(3,4-dichlorophenyl)methyl](ethyl)amino}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{[(3,4-dichlorophenyl)methyl](ethyl)amino}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[(3,4-dichlorobenzyl)(ethyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24390902
• LogD (pH = 7.4): 2.0055568
• Log P: 2.6904716
• Molar Refractivity: 73.6661 cm^3
• Polarizability: 29.12331 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -2.68
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4