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

• ChemBase ID: 366755
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1CC(OCC1)(C)C)CC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N3O3/c1-19(2)13-14(7-12-26-19)17(24)23-10-8-20(9-11-23)18(25)21-15-5-3-4-6-16(15)22-20/h3-6,14,22H,7-13H2,1-2H3,(H,21,25)
• InChIKey: ZVLOFPISJUNQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxane-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2,2-dimethyloxane-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9850411
• LogD (pH = 7.4): 0.985067
• Log P: 0.98506844
• Molar Refractivity: 102.1255 cm^3
• Polarizability: 38.17474 Å^3
• Polar Surface Area: 70.67 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: 1.91
• LOG S: -3.44
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1