2-(2-hydroxyacetyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 555902
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CO)CC2)cc1)NC1CCOC1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C15H20N2O5S/c18-9-15(19)17-5-3-11-7-14(2-1-12(11)8-17)23(20,21)16-13-4-6-22-10-13/h1-2,7,13,16,18H,3-6,8-10H2
• InChIKey: GNSOTFBGCHOWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyacetyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-hydroxyacetyl)-N-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-glycoloyl-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9048988
• LogD (pH = 7.4): -0.9056365
• Log P: -0.9048894
• Molar Refractivity: 84.5484 cm^3
• Polarizability: 33.33253 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.48
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3