phenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 485428
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)Oc1ccccc1)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-13(2)11-15-18(24)22-10-9-21(12-16(22)17(23)20(15)3)19(25)26-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NSXHXOCDSZAGOW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: phenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: phenyl (7S,9aR)-7-isobutyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.296103
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6228799
• LogD (pH = 7.4): 1.6228799
• Log P: 1.6228799
• Molar Refractivity: 95.0357 cm^3
• Polarizability: 37.14784 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -1.96
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3