2-hydroxy-3-methyl-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one

• ChemBase ID: 551547
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)C(C(C)C)O)CCc2cc1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)17(21)18(22)19-10-7-14-5-6-16(11-15(14)12-19)25(23,24)20-8-3-4-9-20/h5-6,11,13,17,21H,3-4,7-10,12H2,1-2H3
• InChIKey: FIOPHJCTTKCJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methyl-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC Traditional name: 2-hydroxy-3-methyl-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• Synonyms: 3-methyl-1-oxo-1-[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2796172
• LogD (pH = 7.4): 1.279616
• Log P: 1.2796172
• Molar Refractivity: 96.8655 cm^3
• Polarizability: 38.095867 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3