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

• ChemBase ID: 697757
• Molecular Formular: C18H26N2O3S2
• Molecular Mass: 382.54064
• Monoisotopic Mass: 382.1384847
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)C(SCC)C)CCc2cc1
• Canonical SMILES: CCSC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C18H26N2O3S2/c1-3-24-14(2)18(21)19-11-8-15-6-7-17(12-16(15)13-19)25(22,23)20-9-4-5-10-20/h6-7,12,14H,3-5,8-11,13H2,1-2H3
• InChIKey: OXBYVTPGKRDSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: 2-(ethylsulfanyl)-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• Synonyms: 2-[2-(ethylthio)propanoyl]-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0759747
• LogD (pH = 7.4): 2.0759747
• Log P: 2.0759747
• Molar Refractivity: 103.4457 cm^3
• Polarizability: 40.520977 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.35
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4