7-(morpholine-4-sulfonyl)-2-[(2S)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 709456
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2CN(C(=O)[C@H]3OCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCOCC1)[C@@H]1CCCO1
• InChI: InChI=1S/C18H24N2O5S/c21-18(17-2-1-9-25-17)19-6-5-14-3-4-16(12-15(14)13-19)26(22,23)20-7-10-24-11-8-20/h3-4,12,17H,1-2,5-11,13H2/t17-/m0/s1
• InChIKey: MJDMPKQDPJOIJL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(morpholine-4-sulfonyl)-2-[(2S)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(morpholine-4-sulfonyl)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 7-(morpholin-4-ylsulfonyl)-2-[(2S)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.90599
• 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: 38.175224 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