2-ethoxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase ID: 732728
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)COCC)C1)c1ccccc1)C
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-3-23-13-17(20)18-16-12-19(9-10-24(2,21)22)11-15(16)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: ADOJXRDICCOEOC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-ethoxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]acetamide
• Synonyms: 2-ethoxy-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-phenyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2288331
• LogD (pH = 7.4): -0.39757687
• Log P: -0.3642594
• Molar Refractivity: 93.7291 cm^3
• Polarizability: 37.475384 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.34
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8