1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase ID: 713145
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)CC)CCc2cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N2O3S/c1-2-21(24)22-13-11-16-9-10-19(14-18(16)15-22)27(25,26)23-12-5-7-17-6-3-4-8-20(17)23/h3-4,6,8-10,14H,2,5,7,11-13,15H2,1H3
• InChIKey: CJVZSLCDZIPBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: 1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• Synonyms: 1-[(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0777597
• LogD (pH = 7.4): 3.0777597
• Log P: 3.0777597
• Molar Refractivity: 106.4479 cm^3
• Polarizability: 41.502094 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.25
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2