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

• ChemBase ID: 562020
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3cnccc3)CCc2cc1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c23-19(16-4-3-8-20-13-16)21-11-7-15-5-6-18(12-17(15)14-21)26(24,25)22-9-1-2-10-22/h3-6,8,12-13H,1-2,7,9-11,14H2
• InChIKey: DBAKLYBGPZQXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.53
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 0.73

JChem

• Molar Refractivity: 100.1874 cm^3
• Polarizability: 38.576153 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2721881
• LogD (pH = 7.4): 1.2770455
• Log P: 1.2771078