4-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-oxobutanamide

• ChemBase ID: 494138
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)CCC(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O5S/c18-16(21)3-4-17(22)19-6-5-13-11-15(2-1-14(13)12-19)26(23,24)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2,(H2,18,21)
• InChIKey: YOVNZXHAQSJMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide
• Synonyms: 4-[6-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.808761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96577203
• LogD (pH = 7.4): -0.965772
• Log P: -0.965772
• Molar Refractivity: 95.9228 cm^3
• Polarizability: 37.60698 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.71
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4