1-(1H-indole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 409621
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c26-19(15-5-6-16-14(13-15)7-10-22-16)25-11-8-21(9-12-25)20(27)23-17-3-1-2-4-18(17)24-21/h1-7,10,13,22,24H,8-9,11-12H2,(H,23,27)
• InChIKey: GLKTWTKUEUQCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(1H-indole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(1H-indol-5-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8198472
• LogD (pH = 7.4): 1.8198459
• Log P: 1.8198473
• Molar Refractivity: 106.0748 cm^3
• Polarizability: 39.886063 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.34
• LOG S: -2.97
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 1