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

• ChemBase ID: 514652
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23N3O5/c1-30-17-4-2-3-15(12-17)21(28)24-9-10-25-19(13-24)20(27)23-18(22(25)29)11-14-5-7-16(26)8-6-14/h2-8,12,18-19,26H,9-11,13H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: FRNKYVIMMWTHME-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4724865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9170625
• LogD (pH = 7.4): 0.91349626
• Log P: 0.91710824
• Molar Refractivity: 108.7978 cm^3
• Polarizability: 41.6188 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -1.76
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3