N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 781757
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CS(=O)(=O)CC1)C
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H24N2O3S/c1-13-16(7-9-20-19(22)15-8-11-25(23,24)12-15)17-6-2-4-14-5-3-10-21(13)18(14)17/h2,4,6,15H,3,5,7-12H2,1H3,(H,20,22)
• InChIKey: NAOKLEIBGNXYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2241805
• LogD (pH = 7.4): 1.2241805
• Log P: 1.2241805
• Molar Refractivity: 99.1239 cm^3
• Polarizability: 39.46821 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -3.01
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 4