4-({8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid

• ChemBase ID: 827921
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-17-10-14(20)19-7-6-18(9-13(19)15(17)21)8-11-2-4-12(5-3-11)16(22)23/h2-5,13H,6-10H2,1H3,(H,22,23)
• InChIKey: CHBJQVCBDOBZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid
• Synonyms: 4-[(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.673117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.89861
• LogD (pH = 7.4): -3.2671297
• Log P: -2.9043012
• Molar Refractivity: 83.0646 cm^3
• Polarizability: 31.771605 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -2.2
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3