2-(4-amino-3-fluorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase ID: 627050
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: N1(C(c2cc(c(cc2)N)F)C(=O)O)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(c1ccc(c(c1)F)N)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-25-16-8-11-5-6-22(10-13(11)9-17(16)26-2)18(19(23)24)12-3-4-15(21)14(20)7-12/h3-4,7-9,18H,5-6,10,21H2,1-2H3,(H,23,24)
• InChIKey: RPNCUPOKZZPGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-fluorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC Traditional name: (4-amino-3-fluorophenyl)(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
• Synonyms: (4-amino-3-fluorophenyl)(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6608618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34153533
• LogD (pH = 7.4): -0.47580335
• Log P: -0.34041482
• Molar Refractivity: 96.196 cm^3
• Polarizability: 36.238186 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -5.85
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 5