2-ethoxy-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

• ChemBase ID: 715663
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)COCC)CCc2cc1
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O4S/c1-2-23-13-17(20)18-10-7-14-5-6-16(11-15(14)12-18)24(21,22)19-8-3-4-9-19/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: UMQDKXVXQWBNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• Synonyms: 2-(ethoxyacetyl)-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.77732
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8232922
• LogD (pH = 7.4): 0.8232922
• Log P: 0.8232922
• Molar Refractivity: 92.8758 cm^3
• Polarizability: 36.332226 Å^3
• Polar Surface Area: 66.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.15
• Polar Surface Area: 66.92 Å^2