2-[3'-oxo-1-(1H-pyrazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 733073
• Molecular Formular: C21H26N6O3
• Molecular Mass: 410.46954
• Monoisotopic Mass: 410.20663872
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)c1c[nH]nc1)CC2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)c1cn[nH]c1)C
• InChI: InChI=1S/C21H26N6O3/c1-14(2)24-18(28)13-27-17-6-4-3-5-16(17)25-21(20(27)30)7-9-26(10-8-21)19(29)15-11-22-23-12-15/h3-6,11-12,14,25H,7-10,13H2,1-2H3,(H,22,23)(H,24,28)
• InChIKey: LDNUGOYRSWIBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3'-oxo-1-(1H-pyrazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-[3'-oxo-1-(1H-pyrazole-4-carbonyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]acetamide
• Synonyms: N-isopropyl-2-[3'-oxo-1-(1H-pyrazol-4-ylcarbonyl)-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.44259828
• LogD (pH = 7.4): -0.44371608
• Log P: -0.44256482
• Molar Refractivity: 113.7625 cm^3
• Polarizability: 41.967537 Å^3
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.07
• LOG S: -3.57
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 4