N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-acetylthiophene-3-carboxamide

• ChemBase ID: 406336
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H19NO2S/c1-9(17)14-7-11(8-19-14)15(18)16-13-6-5-10-3-2-4-12(10)13/h7-8,10,12-13H,2-6H2,1H3,(H,16,18)/t10-,12-,13-/m0/s1
• InChIKey: UCNPGTKZMDFSDJ-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-acetylthiophene-3-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-acetylthiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5056274
• LogD (pH = 7.4): 2.5056276
• Log P: 2.5056276
• Molar Refractivity: 75.558 cm^3
• Polarizability: 28.871725 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.56
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3