3-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 771813
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CCC1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CCN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H22N2O2S/c20-22(21)10-7-13(12-22)5-8-19-9-6-15-14-3-1-2-4-16(14)18-17(15)11-19/h1-4,13,18H,5-12H2
• InChIKey: JXQGWAARXODSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.448334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9279246
• LogD (pH = 7.4): 1.2673255
• Log P: 1.2739383
• Molar Refractivity: 89.5223 cm^3
• Polarizability: 36.270195 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.96
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3