1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 764173
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN(Cc1cnccc1)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-25(14-16-5-4-10-22-13-16)15-19(27)26-11-8-21(9-12-26)20(28)23-17-6-2-3-7-18(17)24-21/h2-7,10,13,24H,8-9,11-12,14-15H2,1H3,(H,23,28)
• InChIKey: PEBWMGHJJGTNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9923366
• LogD (pH = 7.4): 0.1802011
• Log P: 0.26521012
• Molar Refractivity: 110.2025 cm^3
• Polarizability: 41.0528 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -1.77
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4