2-cyclobutanecarbonyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 503319
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3CCC3)CCc2ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc2c1CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N3O3S/c1-20-10-12-22(13-11-20)26(24,25)18-7-3-4-15-8-9-21(14-17(15)18)19(23)16-5-2-6-16/h3-4,7,16H,2,5-6,8-14H2,1H3
• InChIKey: DHGXNOXETYLDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-cyclobutanecarbonyl-8-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(cyclobutylcarbonyl)-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68746084
• LogD (pH = 7.4): 1.2893473
• Log P: 1.3062928
• Molar Refractivity: 102.1831 cm^3
• Polarizability: 40.096333 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.52
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2