2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 708250
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCS(=O)(=O)CC(C)C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C17H26N2O3S/c1-13(2)12-23(21,22)9-8-18-17(20)16-10-14-6-4-5-7-15(14)11-19(16)3/h4-7,13,16H,8-12H2,1-3H3,(H,18,20)
• InChIKey: AEFMWRDFEJOVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9910174
• LogD (pH = 7.4): 1.135203
• Log P: 1.1373891
• Molar Refractivity: 92.1877 cm^3
• Polarizability: 36.762566 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.66
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6