N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-methoxy-5-methylthiophene-2-carboxamide

• ChemBase ID: 495233
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C15H21NO2S/c1-9-8-13(18-2)14(19-9)15(17)16-12-7-6-10-4-3-5-11(10)12/h8,10-12H,3-7H2,1-2H3,(H,16,17)/t10-,11-,12-/m0/s1
• InChIKey: ASGFURAMJCYJLT-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-methoxy-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-methoxy-5-methylthiophene-2-carboxamide
• Synonyms: 3-methoxy-5-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4361696
• LogD (pH = 7.4): 3.4361696
• Log P: 3.4361696
• Molar Refractivity: 76.6747 cm^3
• Polarizability: 29.39505 Å^3
• Polar Surface Area: 38.33 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: 3.45
• LOG S: -4.18
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3