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

• ChemBase ID: 775142
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)16-18(23)21-9-8-20(11-14(21)17(22)19-16)10-13-6-4-5-7-15(13)24-3/h4-7,12,14,16H,8-11H2,1-3H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: LOCNOEZPFDYHHS-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.224657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.00864064
• LogD (pH = 7.4): 1.0376738
• Log P: 1.0952468
• Molar Refractivity: 90.8644 cm^3
• Polarizability: 35.59471 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: 0.07
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2