2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase ID: 415056
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)C)CC1
• Canonical SMILES: O=C(CN(C1CCS(=O)(=O)C1)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H27N3O3S/c1-23(15-8-9-27(25,26)13-15)12-20(24)21-11-14-6-7-19-17(10-14)16-4-2-3-5-18(16)22-19/h6-7,10,15,22H,2-5,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: LRDSVRYGENCELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• Synonyms: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65738785
• LogD (pH = 7.4): 0.90037996
• Log P: 0.9045528
• Molar Refractivity: 106.5554 cm^3
• Polarizability: 42.91413 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.55
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5