N-cyclobutyl-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 854217
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3nccnc3)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H20N4O3S/c23-18(17-11-19-7-8-20-17)22-9-6-13-4-5-16(10-14(13)12-22)26(24,25)21-15-2-1-3-15/h4-5,7-8,10-11,15,21H,1-3,6,9,12H2
• InChIKey: FEHVCFSFTRTXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-cyclobutyl-2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-cyclobutyl-2-(pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7259356
• LogD (pH = 7.4): 0.7251874
• Log P: 0.72594535
• Molar Refractivity: 97.033 cm^3
• Polarizability: 37.715687 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3