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

• ChemBase ID: 791420
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)CN(C2=O)C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)S(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H19N3O4S/c1-19-12-17(22)21-10-9-20(11-15(21)18(19)23)26(24,25)16-8-4-6-13-5-2-3-7-14(13)16/h2-8,15H,9-12H2,1H3/t15-/m1/s1
• InChIKey: CPKZOWBEAWBRPY-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01741
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.121797524
• LogD (pH = 7.4): 0.121797524
• Log P: 0.121797524
• Molar Refractivity: 95.6672 cm^3
• Polarizability: 38.816044 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: 0.36
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1