N-[(3R,4S)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 626176
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)C)c1cc(c(cc1)OC)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)S(=O)(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C16H23FN2O4S/c1-4-5-12-9-19(10-15(12)18-11(2)20)24(21,22)13-6-7-16(23-3)14(17)8-13/h6-8,12,15H,4-5,9-10H2,1-3H3,(H,18,20)/t12-,15-/m0/s1
• InChIKey: PWPYXUMIZLBNEC-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3501849
• LogD (pH = 7.4): 1.3501849
• Log P: 1.3501849
• Molar Refractivity: 88.2675 cm^3
• Polarizability: 34.94359 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.24
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5