(9aR)-8-(3-methoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 523221
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C(=O)c1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H19N3O4/c1-17-10-14(20)19-7-6-18(9-13(19)16(17)22)15(21)11-4-3-5-12(8-11)23-2/h3-5,8,13H,6-7,9-10H2,1-2H3/t13-/m1/s1
• InChIKey: OUVTXLGUHPNYQA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aR)-8-(3-methoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (9aR)-8-(3-methoxybenzoyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (9aR)-8-(3-methoxybenzoyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.39333
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.78074104
• LogD (pH = 7.4): -0.780741
• Log P: -0.780741
• Molar Refractivity: 82.6007 cm^3
• Polarizability: 31.448761 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: 0.99
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1