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

• ChemBase ID: 680119
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-14-5-7-15(8-6-14)19(25)22-9-10-23-17(12-22)18(24)21-16(20(23)26)11-13(2)3/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: HPKOCZIJVFNSMB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-(4-ethylbenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-(4-ethylbenzoyl)-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-(4-ethylbenzoyl)-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9341176
• LogD (pH = 7.4): 1.9340384
• Log P: 1.9341186
• Molar Refractivity: 99.0505 cm^3
• Polarizability: 37.998734 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -2.78
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2