2-hydroxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 581811
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CO)C1)c1ccc(cc1)OC)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1c1ccc(cc1)OC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O5S/c1-23-13-5-3-12(4-6-13)14-9-18(7-8-24(2,21)22)10-15(14)17-16(20)11-19/h3-6,14-15,19H,7-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: ZVHAVXGTQVZDBM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.278113
• LogD (pH = 7.4): -1.5468925
• Log P: -1.5218651
• Molar Refractivity: 90.6925 cm^3
• Polarizability: 36.274727 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -3.0
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7