1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pentane-1,2-dione

• ChemBase ID: 579803
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)C(=O)CCC)CCc2cc1
• Canonical SMILES: CCCC(=O)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N2O4S/c1-2-5-17(21)18(22)19-11-8-14-6-7-16(12-15(14)13-19)25(23,24)20-9-3-4-10-20/h6-7,12H,2-5,8-11,13H2,1H3
• InChIKey: UDJWOFFWBAHLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pentane-1,2-dione
• IUPAC Traditional name: 1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentane-1,2-dione
• Synonyms: 1-oxo-1-[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]pentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.971975
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.07493
• LogD (pH = 7.4): 2.07493
• Log P: 2.07493
• Molar Refractivity: 96.2477 cm^3
• Polarizability: 37.553635 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.83
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4