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

• ChemBase ID: 716061
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)C3CN(CC3)C)CCc2cc1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-20-10-6-16(13-20)19(23)21-11-7-15-4-5-18(12-17(15)14-21)26(24,25)22-8-2-3-9-22/h4-5,12,16H,2-3,6-11,13-14H2,1H3
• InChIKey: KKEDQPGVBZZCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidine-3-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-methylpyrrolidine-3-carbonyl)-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(1-methylpyrrolidin-3-yl)carbonyl]-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4268763
• LogD (pH = 7.4): -0.9045306
• Log P: 0.8385704
• Molar Refractivity: 102.6451 cm^3
• Polarizability: 40.09597 Å^3
• Polar Surface Area: 60.93 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: 1.39
• LOG S: -3.14
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2