1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2-methylpiperidine-2-carboxylic acid

• ChemBase ID: 409115
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(C(=O)O)(C)CCCC1
• Canonical SMILES: OC(=O)C1(C)CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H17N3O5/c1-16(15(23)24)6-2-3-7-19(16)14(22)9-4-5-10-11(8-9)18-13(21)12(20)17-10/h4-5,8H,2-3,6-7H2,1H3,(H,17,20)(H,18,21)(H,23,24)
• InChIKey: GDKFJHJRKOVRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-2-methylpiperidine-2-carboxylic acid
• Synonyms: 1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]-2-methylpiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3688755
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.214662
• LogD (pH = 7.4): -2.508875
• Log P: 0.90267044
• Molar Refractivity: 86.4922 cm^3
• Polarizability: 31.33484 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.62
• LOG S: -2.4
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 2