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

• ChemBase ID: 396683
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N)O
• InChI: InChI=1S/C16H22N4O3/c1-10(21)13(17)14(22)20-8-6-16(7-9-20)15(23)18-11-4-2-3-5-12(11)19-16/h2-5,10,13,19,21H,6-9,17H2,1H3,(H,18,23)/t10-,13+/m1/s1
• InChIKey: UUEHBNNNYIFSNT-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.965756
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.4415815
• LogD (pH = 7.4): -1.7480972
• Log P: -1.1187896
• Molar Refractivity: 88.1339 cm^3
• Polarizability: 33.009567 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.34
• LOG S: -3.12
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 2