2-methanesulfonyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide

• ChemBase ID: 668177
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(CC(=O)NC(CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: CC(NC(=O)CS(=O)(=O)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O3S/c1-12(16-15(18)11-21(2,19)20)9-17-8-7-13-5-3-4-6-14(13)10-17/h3-6,12H,7-11H2,1-2H3,(H,16,18)
• InChIKey: AYNOPMWATKNFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-methanesulfonylacetamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43822992
• LogD (pH = 7.4): 0.2024929
• Log P: 0.24989384
• Molar Refractivity: 83.4476 cm^3
• Polarizability: 33.01083 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -4.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5