1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 384362
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19-20(23-16-8-4-3-7-15(16)21-19)9-11-25(12-10-20)13-17-22-18(27-24-17)14-5-1-2-6-14/h3-4,7-8,14,23H,1-2,5-6,9-13H2,(H,21,26)
• InChIKey: QMAGRQWYLHHYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6369547
• LogD (pH = 7.4): 2.1760654
• Log P: 2.4235568
• Molar Refractivity: 105.8279 cm^3
• Polarizability: 38.743916 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3