N-[(3S,4R)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 775401
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1sc(c2nocc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)c1ccc(s1)c1ccon1
• InChI: InChI=1S/C16H21N3O4S2/c1-3-4-12-9-19(10-14(12)17-11(2)20)25(21,22)16-6-5-15(24-16)13-7-8-23-18-13/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,20)/t12-,14-/m1/s1
• InChIKey: XTRIOGHRBXKIEX-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[5-(3-isoxazolyl)-2-thienyl]sulfonyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7059193
• LogD (pH = 7.4): 1.7059194
• Log P: 1.7059194
• Molar Refractivity: 93.8439 cm^3
• Polarizability: 38.362923 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.99
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5