N-[2-(cyclopent-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide

• ChemBase ID: 447097
• Molecular Formular: C23H23FN2O2
• Molecular Mass: 378.4393232
• Monoisotopic Mass: 378.17435621
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H23FN2O2/c24-21-8-4-3-7-18(21)14-22(27)25-20-10-9-16-11-12-26(15-19(16)13-20)23(28)17-5-1-2-6-17/h3-5,7-10,13H,1-2,6,11-12,14-15H2,(H,25,27)
• InChIKey: SMSDSAYWXPQGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclopent-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[2-(cyclopent-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• Synonyms: N-[2-(1-cyclopenten-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9154978
• LogD (pH = 7.4): 3.9154987
• Log P: 3.9154987
• Molar Refractivity: 109.4599 cm^3
• Polarizability: 40.52882 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -6.49
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4