2-(pyridine-4-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 676823
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3ccncc3)CCc2cc1
• Canonical SMILES: O=C(c1ccncc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c23-19(16-5-8-20-9-6-16)21-12-7-15-3-4-18(13-17(15)14-21)26(24,25)22-10-1-2-11-22/h3-6,8-9,13H,1-2,7,10-12,14H2
• InChIKey: GSYRODALEWIBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-4-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(pyridine-4-carbonyl)-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-isonicotinoyl-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2743003
• LogD (pH = 7.4): 1.2770723
• Log P: 1.2771078
• Molar Refractivity: 100.1874 cm^3
• Polarizability: 38.57554 Å^3
• Polar Surface Area: 70.58 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: 0.63
• LOG S: -2.45
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2