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

• ChemBase ID: 325641
• Molecular Formular: C17H26N2O5S
• Molecular Mass: 370.46374
• Monoisotopic Mass: 370.15624294
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCOC)CC2)cc1)NCCC(O)C
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C17H26N2O5S/c1-13(20)5-8-18-25(22,23)16-4-3-15-12-19(9-6-14(15)11-16)17(21)7-10-24-2/h3-4,11,13,18,20H,5-10,12H2,1-2H3
• InChIKey: FTEWRYLCKBQSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.129086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13955286
• LogD (pH = 7.4): -0.14026102
• Log P: -0.13954379
• Molar Refractivity: 95.9654 cm^3
• Polarizability: 37.704247 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.48
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7