benzyl (7R,9aR)-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 315211
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-13(2)10-15-18(24)22-9-8-21(11-16(22)17(23)20-15)19(25)26-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: YLAFLIZADWGAQA-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (7R,9aR)-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: benzyl (7R,9aR)-7-(2-methylpropyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: benzyl (7R,9aR)-7-isobutyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.117858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4657176
• LogD (pH = 7.4): 1.4656447
• Log P: 1.4657184
• Molar Refractivity: 94.974 cm^3
• Polarizability: 37.164623 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -2.99
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4