3-hydroxy-S-[2-(2-oxopropanoyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido

• ChemBase ID: 842267
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(=O)C)CC2)cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C(=O)C)O
• InChI: InChI=1S/C16H22N2O5S/c1-11(19)5-7-17-24(22,23)15-4-3-14-10-18(16(21)12(2)20)8-6-13(14)9-15/h3-4,9,11,17,19H,5-8,10H2,1-2H3
• InChIKey: QTHZLKDYZYBMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(2-oxopropanoyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(2-oxopropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-pyruvoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.129081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.086775646
• LogD (pH = 7.4): 0.08606744
• Log P: 0.08678468
• Molar Refractivity: 90.1586 cm^3
• Polarizability: 35.2642 Å^3
• Polar Surface Area: 103.78 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: -0.81
• LOG S: -2.4
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5