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

• ChemBase ID: 581643
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CO)CC2)cc1)NCCC(O)C
• Canonical SMILES: OCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C15H22N2O5S/c1-11(19)4-6-16-23(21,22)14-3-2-13-9-17(15(20)10-18)7-5-12(13)8-14/h2-3,8,11,16,18-19H,4-7,9-10H2,1H3
• InChIKey: VKEYKXHWYFWONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.128948
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0196921
• LogD (pH = 7.4): -1.0204005
• Log P: -1.019683
• Molar Refractivity: 86.5148 cm^3
• Polarizability: 33.974888 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.44
• LOG S: -2.63
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5