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

• ChemBase ID: 579140
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C
• InChI: InChI=1S/C16H21N3O3/c1-11-16(21)19-8-7-18(10-14(19)15(20)17-11)9-12-3-5-13(22-2)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,17,20)/t11-,14+/m0/s1
• InChIKey: VGMPBXURAZEAHW-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.084651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0212576
• LogD (pH = 7.4): 0.1278487
• Log P: 0.20775154
• Molar Refractivity: 81.8688 cm^3
• Polarizability: 31.919907 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: 0.82
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2