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

• ChemBase ID: 491297
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: O=C([C@H](c1ccccc1)O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O3/c24-17(14-6-2-1-3-7-14)18(25)23-12-10-20(11-13-23)19(26)21-15-8-4-5-9-16(15)22-20/h1-9,17,22,24H,10-13H2,(H,21,26)/t17-/m0/s1
• InChIKey: LSAZYAUJNXCEKD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337468
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9860516
• LogD (pH = 7.4): 0.98608685
• Log P: 0.9860923
• Molar Refractivity: 100.3779 cm^3
• Polarizability: 37.362785 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.8
• LOG S: -3.3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2