N-[(3S,4R)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 764840
• Molecular Formular: C16H22FN3O4S
• Molecular Mass: 371.4269832
• Monoisotopic Mass: 371.13150542
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H22FN3O4S/c1-3-4-11-8-20(9-15(11)19-10(2)21)16(22)13-7-12(25(18,23)24)5-6-14(13)17/h5-7,11,15H,3-4,8-9H2,1-2H3,(H,19,21)(H2,18,23,24)/t11-,15-/m1/s1
• InChIKey: DIXKYAWDBJIJNU-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[5-(aminosulfonyl)-2-fluorobenzoyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35846207
• LogD (pH = 7.4): 0.35578054
• Log P: 0.3584965
• Molar Refractivity: 90.8827 cm^3
• Polarizability: 35.310394 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -2.55
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5