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

• ChemBase ID: 742350
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1N[C@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-17-8-6-15(7-9-17)12-18-21(27)24-11-10-23(14-19(24)20(26)22-18)13-16-4-2-1-3-5-16/h1-9,18-19,25H,10-14H2,(H,22,26)/t18-,19-/m1/s1
• InChIKey: NGHNTWAZEYVMEY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.495727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12528661
• LogD (pH = 7.4): 1.5426688
• Log P: 1.7181839
• Molar Refractivity: 102.0055 cm^3
• Polarizability: 39.583878 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -0.54
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4