3-hydroxy-S-[2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase ID: 503257
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3nccnc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cnccn1)O
• InChI: InChI=1S/C18H22N4O4S/c1-13(23)4-6-21-27(25,26)16-3-2-14-5-9-22(12-15(14)10-16)18(24)17-11-19-7-8-20-17/h2-3,7-8,10-11,13,21,23H,4-6,9,12H2,1H3
• InChIKey: JFXYQORLULLJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-(pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11509
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.39776465
• LogD (pH = 7.4): -0.3984958
• Log P: -0.3977551
• Molar Refractivity: 100.7973 cm^3
• Polarizability: 39.088627 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.55
• LOG S: -2.89
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 5