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

• ChemBase ID: 695055
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1(OCCC1)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-17(7-4-12-24-17)16(23)21-10-8-18(9-11-21)15(22)19-13-5-2-3-6-14(13)20-18/h2-3,5-6,20H,4,7-12H2,1H3,(H,19,22)
• InChIKey: WRTXVYIJWCCNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyloxolane-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-methyloxolane-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(2-methyltetrahydro-2-furanyl)carbonyl]-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): 0.7432782
• LogD (pH = 7.4): 0.74330753
• Log P: 0.743309
• Molar Refractivity: 92.7708 cm^3
• Polarizability: 34.501553 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: 0.93
• LOG S: -2.4
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1