N-tert-butyl-6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 496936
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)NC(C)(C)C)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)NC(C)(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-18(2,3)19-17(22)20-7-6-14-12-16(5-4-15(14)13-20)26(23,24)21-8-10-25-11-9-21/h4-5,12H,6-11,13H2,1-3H3,(H,19,22)
• InChIKey: OTTRTNPPMOETET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-tert-butyl-6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-(tert-butyl)-6-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96039796
• LogD (pH = 7.4): 0.960398
• Log P: 0.9603981
• Molar Refractivity: 100.5863 cm^3
• Polarizability: 39.317303 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.48
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2