2-(2-fluorophenyl)-N-[2-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase ID: 649320
• Molecular Formular: C21H24FN3O3S
• Molecular Mass: 417.4969632
• Monoisotopic Mass: 417.15224086
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2)N1CCCC1
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C21H24FN3O3S/c22-20-6-2-1-5-17(20)14-21(26)23-19-8-7-16-9-12-25(15-18(16)13-19)29(27,28)24-10-3-4-11-24/h1-2,5-8,13H,3-4,9-12,14-15H2,(H,23,26)
• InChIKey: CTBOGPJPJMXJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[2-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[2-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• Synonyms: 2-(2-fluorophenyl)-N-[2-(1-pyrrolidinylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2883108
• LogD (pH = 7.4): 2.2883115
• Log P: 2.2883115
• Molar Refractivity: 111.6929 cm^3
• Polarizability: 42.752193 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: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -6.28
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3