2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 522626
• Molecular Formular: C17H24ClFN2O2
• Molecular Mass: 342.8360632
• Monoisotopic Mass: 342.15103392
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H24ClFN2O2/c1-3-20(2)8-13-9-21(10-14(13)11-22)17(23)7-12-4-5-16(19)15(18)6-12/h4-6,13-14,22H,3,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: CEOVPQRWWRYCDN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: ((3R*,4R*)-1-[(3-chloro-4-fluorophenyl)acetyl]-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.970532
• LogD (pH = 7.4): -0.66932523
• Log P: 1.409204
• Molar Refractivity: 90.6218 cm^3
• Polarizability: 34.801414 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.14
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6