3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 424219
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)CCC1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCC3CCS(=O)(=O)C3)CCc1[nH]2
• InChI: InChI=1S/C18H24N2O3S/c1-23-14-2-3-17-15(10-14)16-11-20(8-5-18(16)19-17)7-4-13-6-9-24(21,22)12-13/h2-3,10,13,19H,4-9,11-12H2,1H3
• InChIKey: BCLSZWOPQNCIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27756962
• LogD (pH = 7.4): 0.87106144
• Log P: 0.88756555
• Molar Refractivity: 96.0959 cm^3
• Polarizability: 38.777172 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -3.02
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3