1-[5-(methoxymethyl)furan-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 842563
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H21N3O4/c1-25-12-13-6-7-16(26-13)17(23)22-10-8-19(9-11-22)18(24)20-14-4-2-3-5-15(14)21-19/h2-7,21H,8-12H2,1H3,(H,20,24)
• InChIKey: VRBFZSFDEYSHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-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): 0.5771099
• LogD (pH = 7.4): 0.5771085
• Log P: 0.5771099
• Molar Refractivity: 98.8238 cm^3
• Polarizability: 35.979095 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.76
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 3