3-(2-amino-1,3-thiazol-4-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 469258
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: N1(C(=O)CCc2nc(sc2)N)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1csc(n1)N
• InChI: InChI=1S/C15H17N3O2S/c16-15-17-11(9-21-15)5-6-14(20)18-7-10-3-1-2-4-12(10)13(19)8-18/h1-4,9,13,19H,5-8H2,(H2,16,17)
• InChIKey: SWQZOICMFGPQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• Synonyms: 2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8682512
• LogD (pH = 7.4): 0.92854136
• Log P: 0.9293706
• Molar Refractivity: 81.6702 cm^3
• Polarizability: 30.996216 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -2.4
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3