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

• ChemBase ID: 848267
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3OCCC3)CCc2ccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCOCC1)C1CCCO1
• InChI: InChI=1S/C18H24N2O5S/c21-18(16-4-2-10-25-16)19-7-6-14-3-1-5-17(15(14)13-19)26(22,23)20-8-11-24-12-9-20/h1,3,5,16H,2,4,6-13H2
• InChIKey: WSEQEMDHFSBINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.905493
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45994008
• LogD (pH = 7.4): 0.45994008
• Log P: 0.45994008
• Molar Refractivity: 96.947 cm^3
• Polarizability: 38.1756 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -3.46
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2