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

• ChemBase ID: 592024
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](N)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)[C@H](N)C
• InChI: InChI=1S/C15H20N4O2/c1-10(16)13(20)19-8-6-15(7-9-19)14(21)17-11-4-2-3-5-12(11)18-15/h2-5,10,18H,6-9,16H2,1H3,(H,17,21)/t10-/m1/s1
• InChIKey: KYTLGWPMGIROJP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973741
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1386302
• LogD (pH = 7.4): -1.509026
• Log P: -0.48845464
• Molar Refractivity: 82.1714 cm^3
• Polarizability: 30.528603 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.32
• LOG S: -2.89
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 1