2-[2-(adamantan-1-ylsulfanyl)acetamido]-N,N-dimethylpropanamide

• ChemBase ID: 699246
• Molecular Formular: C17H28N2O2S
• Molecular Mass: 324.48142
• Monoisotopic Mass: 324.18714915
• SMILES: C(=O)(C(NC(=O)CSC12CC3CC(C2)CC(C1)C3)C)N(C)C
• Canonical SMILES: CC(C(=O)N(C)C)NC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H28N2O2S/c1-11(16(21)19(2)3)18-15(20)10-22-17-7-12-4-13(8-17)6-14(5-12)9-17/h11-14H,4-10H2,1-3H3,(H,18,20)
• InChIKey: UOMHDXXUCYRMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(adamantan-1-ylsulfanyl)acetamido]-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-[2-(adamantan-1-ylsulfanyl)acetamido]-N,N-dimethylpropanamide
• Synonyms: N~2~-[(1-adamantylthio)acetyl]-N~1~,N~1~-dimethylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.274192
• LogD (pH = 7.4): 1.2741908
• Log P: 1.274192
• Molar Refractivity: 89.8013 cm^3
• Polarizability: 35.343517 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5