8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 494623
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H20N4O4/c1-8-13(9(2)18-14(8)10(3)21)16(24)19-4-5-20-11(7-19)15(23)17-6-12(20)22/h11,18H,4-7H2,1-3H3,(H,17,23)
• InChIKey: WOGYQOINNNYZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.005486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5762316
• LogD (pH = 7.4): -1.5763257
• Log P: -1.5762303
• Molar Refractivity: 86.4708 cm^3
• Polarizability: 32.1219 Å^3
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.6
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 2