N-[(3R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase ID: 592278
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O3S/c1-11(20)18-16-9-19(8-14(16)12-6-7-12)23(21,22)10-13-4-2-3-5-15(13)17/h2-5,12,14,16H,6-10H2,1H3,(H,18,20)/t14-,16+/m1/s1
• InChIKey: JHHHLWSQRUOODA-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[(2-chlorobenzyl)sulfonyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1100596
• LogD (pH = 7.4): 1.1100597
• Log P: 1.1100597
• Molar Refractivity: 89.1255 cm^3
• Polarizability: 35.729786 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.42
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4