methyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}hexanoate

• ChemBase ID: 344926
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(C(=O)OC)CCCC)CC2
• Canonical SMILES: CCCCC(C(=O)OC)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H27N3O3/c1-3-4-9-16(17(23)25-2)22-12-10-19(11-13-22)18(24)20-14-7-5-6-8-15(14)21-19/h5-8,16,21H,3-4,9-13H2,1-2H3,(H,20,24)
• InChIKey: ANUQNAACTBQFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}hexanoate
• IUPAC Traditional name: methyl 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}hexanoate
• Synonyms: methyl 2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)hexanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6131452
• LogD (pH = 7.4): 2.058824
• Log P: 2.244318
• Molar Refractivity: 99.1202 cm^3
• Polarizability: 37.444637 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.58
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6