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

• ChemBase ID: 635528
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](N)C(C)C)CC2
• Canonical SMILES: CC([C@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)14(18)15(22)21-9-7-17(8-10-21)16(23)19-12-5-3-4-6-13(12)20-17/h3-6,11,14,20H,7-10,18H2,1-2H3,(H,19,23)/t14-/m1/s1
• InChIKey: DDSDAVIDJCWLPO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-amino-3-methylbutanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2R)-2-amino-3-methylbutanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-D-valyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.320314
• LogD (pH = 7.4): -0.7356387
• Log P: 0.39904058
• Molar Refractivity: 91.167 cm^3
• Polarizability: 34.204666 Å^3
• Polar Surface Area: 87.46 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: 1.2
• LOG S: -2.53
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2