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

• ChemBase ID: 852334
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: C(=O)(N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N4O2/c27-20(17-5-3-4-15-14-23-11-8-16(15)17)26-12-9-22(10-13-26)21(28)24-18-6-1-2-7-19(18)25-22/h1-8,11,14,25H,9-10,12-13H2,(H,24,28)
• InChIKey: IZLPXTLSOZGMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4777781
• LogD (pH = 7.4): 1.492694
• Log P: 1.4928898
• Molar Refractivity: 109.2816 cm^3
• Polarizability: 41.29651 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.91
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1