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

• ChemBase ID: 839353
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c26-20(8-6-15-5-7-18-19(13-15)29-14-28-18)25-11-9-22(10-12-25)21(27)23-16-3-1-2-4-17(16)24-22/h1-5,7,13,24H,6,8-12,14H2,(H,23,27)
• InChIKey: BMBKBBGIROLYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 1.7690098
• LogD (pH = 7.4): 1.7690513
• Log P: 1.7690529
• Molar Refractivity: 109.4076 cm^3
• Polarizability: 41.067238 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: 2.8
• LOG S: -4.46
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3