N-[(3R,4S)-1-{[4-(methylsulfamoyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 698806
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H](NC(=O)C)[C@H](C2)CCC)cc1)NC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H27N3O3S/c1-4-5-15-11-20(12-17(15)19-13(2)21)10-14-6-8-16(9-7-14)24(22,23)18-3/h6-9,15,17-18H,4-5,10-12H2,1-3H3,(H,19,21)/t15-,17-/m0/s1
• InChIKey: RRMBXSUYJGXBJT-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[4-(methylsulfamoyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[4-(methylsulfamoyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3R*,4S*)-1-{4-[(methylamino)sulfonyl]benzyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1377181
• LogD (pH = 7.4): 0.5781251
• Log P: 1.082875
• Molar Refractivity: 95.2339 cm^3
• Polarizability: 37.869064 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.59
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6