N-propyl-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 612666
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)NCCC)CCc2cc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O3S/c1-2-8-18-17(21)19-11-7-14-5-6-16(12-15(14)13-19)24(22,23)20-9-3-4-10-20/h5-6,12H,2-4,7-11,13H2,1H3,(H,18,21)
• InChIKey: MDMPCWVTUFYMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-propyl-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-propyl-7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4100666
• LogD (pH = 7.4): 1.4100666
• Log P: 1.4100667
• Molar Refractivity: 94.5198 cm^3
• Polarizability: 36.762547 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.74
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3