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

• ChemBase ID: 687938
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-30-20-10-6-5-9-17(20)22(28)25-11-12-26-19(13-25)21(27)24-18(23(26)29)15-31-14-16-7-3-2-4-8-16/h2-10,18-19H,11-15H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: HPJDZFIICIYQCT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.631751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88503397
• LogD (pH = 7.4): 0.8848113
• Log P: 0.8850369
• Molar Refractivity: 113.1054 cm^3
• Polarizability: 43.53718 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -2.15
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5