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

• ChemBase ID: 317605
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-29-17-9-7-16(8-10-17)21(27)24-11-12-25-19(14-24)20(26)23-18(22(25)28)13-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,23,26)/t18-,19-/m1/s1
• InChIKey: IRJCCOFNLMPLLH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.810014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2206715
• LogD (pH = 7.4): 1.220524
• Log P: 1.2206736
• Molar Refractivity: 106.8169 cm^3
• Polarizability: 40.985573 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: 2.1
• LOG S: -1.68
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3