N-[(3R,4S)-1-[2-(3-fluorophenoxy)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 479831
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)COc2cc(F)ccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C16H23FN2O4S/c1-3-5-12-9-19(10-15(12)18-24(2,21)22)16(20)11-23-14-7-4-6-13(17)8-14/h4,6-8,12,15,18H,3,5,9-11H2,1-2H3/t12-,15-/m0/s1
• InChIKey: INNJDSOOBCMLKT-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-(3-fluorophenoxy)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-(3-fluorophenoxy)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(3-fluorophenoxy)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9102301
• LogD (pH = 7.4): 0.90995187
• Log P: 0.9102337
• Molar Refractivity: 87.6174 cm^3
• Polarizability: 34.980774 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.23
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6