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

• ChemBase ID: 853934
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C1N[C@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CCCc1ccccc1)CC2
• InChI: InChI=1S/C23H27N3O3/c27-19-10-8-18(9-11-19)15-20-23(29)26-14-13-25(16-21(26)22(28)24-20)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21,27H,4,7,12-16H2,(H,24,28)/t20-,21-/m1/s1
• InChIKey: UFXVDHUBKARAJD-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38300803
• LogD (pH = 7.4): 2.047339
• Log P: 2.3153071
• Molar Refractivity: 111.3615 cm^3
• Polarizability: 43.19226 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -1.49
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6