2-(oxolane-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 461598
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3OCCC3)CCc2ccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCCC1)C1CCCO1
• InChI: InChI=1S/C18H24N2O4S/c21-18(16-6-4-12-24-16)19-11-8-14-5-3-7-17(15(14)13-19)25(22,23)20-9-1-2-10-20/h3,5,7,16H,1-2,4,6,8-13H2
• InChIKey: PRPBYPVFEBETOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolane-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(oxolane-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 8-(pyrrolidin-1-ylsulfonyl)-2-(tetrahydrofuran-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.905493
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.084238
• LogD (pH = 7.4): 1.084238
• Log P: 1.084238
• Molar Refractivity: 95.4135 cm^3
• Polarizability: 37.448494 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.64
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2