N-[2-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 783117
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)N1CCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(17-4-3-11-25-17)19-16-6-5-14-7-10-21(13-15(14)12-16)26(23,24)20-8-1-2-9-20/h5-6,12,17H,1-4,7-11,13H2,(H,19,22)
• InChIKey: SUDLRMJRJPUIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-[2-(1-pyrrolidinylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7549012
• LogD (pH = 7.4): 0.75490034
• Log P: 0.754902
• Molar Refractivity: 100.4943 cm^3
• Polarizability: 39.00326 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.800266

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -4.56
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2