N-{2-[(2R)-2-aminopropanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-4-(trifluoromethyl)benzamide

• ChemBase ID: 490549
• Molecular Formular: C20H20F3N3O2
• Molecular Mass: 391.3869096
• Monoisotopic Mass: 391.15076156
• SMILES: N1(C(=O)[C@H](N)C)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F)[C@H](N)C
• InChI: InChI=1S/C20H20F3N3O2/c1-12(24)19(28)26-9-8-13-4-7-17(10-15(13)11-26)25-18(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10,12H,8-9,11,24H2,1H3,(H,25,27)/t12-/m1/s1
• InChIKey: VTMIZJPPUKFVFQ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R)-2-aminopropanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}-4-(trifluoromethyl)benzamide
• Synonyms: N-(2-D-alanyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14587061
• LogD (pH = 7.4): 1.7755504
• Log P: 2.795793
• Molar Refractivity: 101.5423 cm^3
• Polarizability: 37.031067 Å^3
• Polar Surface Area: 75.43 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: 2.76
• LOG S: -4.41
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4