4-[2-(3-cyclopropanecarbonyl-1H-indol-1-yl)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 711860
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CCS(=O)(=O)CC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C18H20N2O4S/c21-17(19-7-9-25(23,24)10-8-19)12-20-11-15(18(22)13-5-6-13)14-3-1-2-4-16(14)20/h1-4,11,13H,5-10,12H2
• InChIKey: MCQMWKKMPVIPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-cyclopropanecarbonyl-1H-indol-1-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(3-cyclopropanecarbonylindol-1-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: cyclopropyl{1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.477842
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41187724
• LogD (pH = 7.4): 0.41187724
• Log P: 0.41187724
• Molar Refractivity: 93.1452 cm^3
• Polarizability: 37.937298 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -3.12
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4