1-(furan-2-yl)-2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}ethane-1,2-dione

• ChemBase ID: 544666
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)C(=O)c1occc1)CCC2
• Canonical SMILES: O=C(C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1)c1ccco1
• InChI: InChI=1S/C18H16N2O4/c21-15(14-7-3-10-24-14)16(22)20-9-4-8-18(11-20)12-5-1-2-6-13(12)19-17(18)23/h1-3,5-7,10H,4,8-9,11H2,(H,19,23)
• InChIKey: NZDKZFYJUFJIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-yl}ethane-1,2-dione
• Synonyms: 1'-[2-furyl(oxo)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5710361
• LogD (pH = 7.4): 1.5710354
• Log P: 1.5710361
• Molar Refractivity: 87.3054 cm^3
• Polarizability: 32.565426 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.29
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2