N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-methanesulfonylacetamide

• ChemBase ID: 555601
• Molecular Formular: C11H19NO3S
• Molecular Mass: 245.33846
• Monoisotopic Mass: 245.10856447
• SMILES: S(=O)(=O)(CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C
• Canonical SMILES: O=C(CS(=O)(=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C11H19NO3S/c1-16(14,15)7-11(13)12-10-6-5-8-3-2-4-9(8)10/h8-10H,2-7H2,1H3,(H,12,13)/t8-,9-,10-/m0/s1
• InChIKey: JJFWUVJYOROCQN-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-methanesulfonylacetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-methanesulfonylacetamide
• Synonyms: 2-(methylsulfonyl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.600303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037505098
• LogD (pH = 7.4): 0.011332189
• Log P: 0.03784922
• Molar Refractivity: 61.3197 cm^3
• Polarizability: 24.963781 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -2.46
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3