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

• ChemBase ID: 524320
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O4/c1-27-15-11-14(12-16(13-15)28-2)19(25)24-9-7-21(8-10-24)20(26)22-17-5-3-4-6-18(17)23-21/h3-6,11-13,23H,7-10H2,1-2H3,(H,22,26)
• InChIKey: RELWVOCCJPMHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4057428
• LogD (pH = 7.4): 1.4057415
• Log P: 1.4057429
• Molar Refractivity: 107.9147 cm^3
• Polarizability: 39.74163 Å^3
• Polar Surface Area: 79.9 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: 2.43
• LOG S: -4.06
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3