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

• ChemBase ID: 607793
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O4/c1-16-7-9-18(10-8-16)22(28)25-11-12-26-20(13-25)21(27)24-19(23(26)29)15-30-14-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: VUHGOSBXZBLUSB-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.556127
• LogD (pH = 7.4): 1.5559328
• Log P: 1.5561295
• Molar Refractivity: 111.6834 cm^3
• Polarizability: 42.759815 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -2.75
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5