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

• ChemBase ID: 620842
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-29-17-9-7-15(8-10-17)13-18-22(28)25-12-11-24(14-19(25)20(26)23-18)21(27)16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: RCNPDLXTUQYTAV-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.90271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.220672
• LogD (pH = 7.4): 1.2205527
• Log P: 1.2206736
• Molar Refractivity: 106.8169 cm^3
• Polarizability: 40.985687 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -1.75
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3