3-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]sulfonyl}-4-fluorobenzoic acid

• ChemBase ID: 574413
• Molecular Formular: C16H21FN2O5S
• Molecular Mass: 372.4117432
• Monoisotopic Mass: 372.115521
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1cc(C(=O)O)ccc1F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C16H21FN2O5S/c1-3-4-12-8-19(9-14(12)18-10(2)20)25(23,24)15-7-11(16(21)22)5-6-13(15)17/h5-7,12,14H,3-4,8-9H2,1-2H3,(H,18,20)(H,21,22)/t12-,14-/m1/s1
• InChIKey: FQLPZQYGCOPYAN-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]sulfonyl}-4-fluorobenzoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-ylsulfonyl]-4-fluorobenzoic acid
• Synonyms: 3-{[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]sulfonyl}-4-fluorobenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.914827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4259709
• LogD (pH = 7.4): -2.0404303
• Log P: 1.1654391
• Molar Refractivity: 89.0605 cm^3
• Polarizability: 34.837112 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -3.59
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5