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

• ChemBase ID: 647201
• Molecular Formular: C14H25NO2
• Molecular Mass: 239.3538
• Monoisotopic Mass: 239.18852905
• SMILES: [C@@H]1(NC(=O)COCCCC)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CCCCOCC(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H25NO2/c1-2-3-9-17-10-14(16)15-13-8-7-11-5-4-6-12(11)13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12-,13-/m0/s1
• InChIKey: BWSLAAPOOKMKLH-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.582951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3307018
• LogD (pH = 7.4): 2.3307018
• Log P: 2.3307018
• Molar Refractivity: 67.9218 cm^3
• Polarizability: 26.957281 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -3.39
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6