2-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}phenoxy)acetic acid

• ChemBase ID: 359260
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O4/c25-19(26)14-28-18-8-4-1-5-15(18)13-24-11-9-21(10-12-24)20(27)22-16-6-2-3-7-17(16)23-21/h1-8,23H,9-14H2,(H,22,27)(H,25,26)
• InChIKey: SBNKCJZBRREEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}phenoxyacetic acid
• Synonyms: {2-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6065414
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.043626
• LogD (pH = 7.4): -1.1069559
• Log P: -1.0425782
• Molar Refractivity: 107.207 cm^3
• Polarizability: 40.10093 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.86
• LOG S: -3.57
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5