1-[(2S)-2-amino-2-benzylpropanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 730750
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@](Cc1ccccc1)(N)C)CC2
• Canonical SMILES: O=C([C@](Cc1ccccc1)(N)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H26N4O2/c1-21(23,15-16-7-3-2-4-8-16)20(28)26-13-11-22(12-14-26)19(27)24-17-9-5-6-10-18(17)25-22/h2-10,25H,11-15,23H2,1H3,(H,24,27)/t21-/m0/s1
• InChIKey: ZVKMZDFHDWCJTQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-amino-2-benzylpropanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2S)-2-amino-2-benzylpropanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(alpha-methyl-L-phenylalanyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9725076
• LogD (pH = 7.4): 0.6901277
• Log P: 1.6006376
• Molar Refractivity: 111.5037 cm^3
• Polarizability: 41.951477 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.56
• LOG S: -4.15
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3