6-(morpholine-4-sulfonyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 692164
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)NC(C)C)CC2)cc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-13(2)18-17(21)19-6-5-14-11-16(4-3-15(14)12-19)25(22,23)20-7-9-24-10-8-20/h3-4,11,13H,5-10,12H2,1-2H3,(H,18,21)
• InChIKey: YCBYERCTIFLZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6798213
• LogD (pH = 7.4): 0.6798213
• Log P: 0.6798214
• Molar Refractivity: 95.9481 cm^3
• Polarizability: 37.484592 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: 1.41
• LOG S: -3.08
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2