2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 721591
• Molecular Formular: C15H19Cl2NO4
• Molecular Mass: 348.22166
• Monoisotopic Mass: 347.06911345
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C15H19Cl2NO4/c1-9(2)22-14-7-18(6-12(14)19)15(20)8-21-13-4-3-10(16)5-11(13)17/h3-5,9,12,14,19H,6-8H2,1-2H3/t12-,14-/m0/s1
• InChIKey: WKJXFVZOJZIUJX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4S*)-1-[(2,4-dichlorophenoxy)acetyl]-4-isopropoxy-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1263714
• LogD (pH = 7.4): 2.1263711
• Log P: 2.1263714
• Molar Refractivity: 83.7056 cm^3
• Polarizability: 33.24728 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.21
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5