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

• ChemBase ID: 554174
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3ncccc3)CCc2cc1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c23-19(18-5-1-2-9-20-18)21-12-8-15-6-7-17(13-16(15)14-21)26(24,25)22-10-3-4-11-22/h1-2,5-7,9,13H,3-4,8,10-12,14H2
• InChIKey: DZVZXEZHPYQCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6629429
• LogD (pH = 7.4): 1.6629579
• Log P: 1.6629581
• Molar Refractivity: 99.8154 cm^3
• Polarizability: 38.58103 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: 1.01
• LOG S: -2.77
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2