N-(pyridin-3-yl)-2-[2-(pyrrolidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 860811
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)C(N3CCCC3)C)CC2)cc1
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-16(24-10-2-3-11-24)21(26)25-12-8-17-13-20(7-6-18(17)15-25)29(27,28)23-19-5-4-9-22-14-19/h4-7,9,13-14,16,23H,2-3,8,10-12,15H2,1H3
• InChIKey: GBYLTAOWFZZRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-2-[2-(pyrrolidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(pyridin-3-yl)-2-[2-(pyrrolidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-pyridin-3-yl-2-(2-pyrrolidin-1-ylpropanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.52
• LOG S: -4.37
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 112.3207 cm^3
• Polarizability: 43.985634 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.1299615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1775842
• LogD (pH = 7.4): 0.24799383
• Log P: 0.36835393