1-(furan-3-ylmethyl)-4'-(3-methoxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 648457
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1cocc1)CC2)CCCOC
• Canonical SMILES: COCCCN1c2ccccc2NC2(C1=O)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H27N3O3/c1-26-13-4-10-24-19-6-3-2-5-18(19)22-21(20(24)25)8-11-23(12-9-21)15-17-7-14-27-16-17/h2-3,5-7,14,16,22H,4,8-13,15H2,1H3
• InChIKey: PMPGCEHOUXRWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4'-(3-methoxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4'-(3-methoxypropyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(3-furylmethyl)-4'-(3-methoxypropyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4028137
• LogD (pH = 7.4): 0.36304167
• Log P: 1.3817855
• Molar Refractivity: 106.1974 cm^3
• Polarizability: 40.140156 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.61
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6