N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 368696
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C(N1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-15(20-12-8-16-6-2-3-7-17(16)14-20)18(22)19-9-13-25(23,24)21-10-4-5-11-21/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,19,22)
• InChIKey: ZTRDZSUBFGBBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61248165
• LogD (pH = 7.4): 0.6170296
• Log P: 0.71657646
• Molar Refractivity: 98.7638 cm^3
• Polarizability: 38.946205 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.84
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5