8-(1H-indole-6-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 767262
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cc3[nH]ccc3cc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C16H16N4O3/c21-14-8-18-15(22)13-9-19(5-6-20(13)14)16(23)11-2-1-10-3-4-17-12(10)7-11/h1-4,7,13,17H,5-6,8-9H2,(H,18,22)
• InChIKey: SMKLJVAMHVHQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indole-6-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(1H-indole-6-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-(1H-indol-6-ylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.207635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7479846
• LogD (pH = 7.4): -0.7480437
• Log P: -0.74798375
• Molar Refractivity: 82.3273 cm^3
• Polarizability: 32.234222 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.23
• LOG S: -2.99
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 1