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

• ChemBase ID: 480617
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CO)C1)c1ccccc1)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-22(20,21)8-7-17-9-13(12-5-3-2-4-6-12)14(10-17)16-15(19)11-18/h2-6,13-14,18H,7-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: BLFQIQHDMZTNSP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2287676
• LogD (pH = 7.4): -1.3975117
• Log P: -1.3641939
• Molar Refractivity: 84.2293 cm^3
• Polarizability: 33.73394 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -2.85
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6