ethyl 4-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 784751
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C17H22N4O5/c1-4-26-17(25)14-9(2)13(10(3)19-14)16(24)20-5-6-21-11(8-20)15(23)18-7-12(21)22/h11,19H,4-8H2,1-3H3,(H,18,23)
• InChIKey: SYLNTOVUNDVESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-{6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 4-[(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.736095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7735952
• LogD (pH = 7.4): -0.77376974
• Log P: -0.7735929
• Molar Refractivity: 92.8419 cm^3
• Polarizability: 34.686443 Å^3
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.38
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 4