2-(2-fluorophenyl)-N-{2-[(2R)-pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

• ChemBase ID: 485451
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: N1(C(=O)[C@@H]2NCCC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C22H24FN3O2/c23-19-5-2-1-4-16(19)13-21(27)25-18-8-7-15-9-11-26(14-17(15)12-18)22(28)20-6-3-10-24-20/h1-2,4-5,7-8,12,20,24H,3,6,9-11,13-14H2,(H,25,27)/t20-/m1/s1
• InChIKey: NQPNSSHFOBRWFT-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-{2-[(2R)-pyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-{2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}acetamide
• Synonyms: 2-(2-fluorophenyl)-N-(2-D-prolyl-1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6845513
• LogD (pH = 7.4): 0.1645255
• Log P: 2.5223818
• Molar Refractivity: 107.4034 cm^3
• Polarizability: 40.461624 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4