2-(adamantan-1-yl)-N-(2-methanesulfonylethyl)acetamide

• ChemBase ID: 450462
• Molecular Formular: C15H25NO3S
• Molecular Mass: 299.4289
• Monoisotopic Mass: 299.15551467
• SMILES: S(=O)(=O)(CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCS(=O)(=O)C
• InChI: InChI=1S/C15H25NO3S/c1-20(18,19)3-2-16-14(17)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-10H2,1H3,(H,16,17)
• InChIKey: QYBZSHGIJMTSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-(2-methanesulfonylethyl)acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-(2-methanesulfonylethyl)acetamide
• Synonyms: 2-(1-adamantyl)-N-[2-(methylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.69
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.40883628
• LogD (pH = 7.4): 0.40883657
• Log P: 0.40883657
• Molar Refractivity: 77.7238 cm^3
• Polarizability: 31.578287 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.527557
• H Acceptors: 3