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

• ChemBase ID: 694297
• Molecular Formular: C14H19ClN2O2S
• Molecular Mass: 314.83086
• Monoisotopic Mass: 314.08557654
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN2O2S/c1-3-4-10-7-17(8-11(10)16-9(2)18)14(19)12-5-6-13(15)20-12/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: LOPNGERWXOGUHT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2926857
• LogD (pH = 7.4): 2.2926857
• Log P: 2.2926857
• Molar Refractivity: 79.363 cm^3
• Polarizability: 30.89366 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -3.19
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4