4-methylphenyl (7S,9aR)-6,9-dioxo-7-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 633287
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-4-14-17(23)21-10-9-20(11-15(21)16(22)19-14)18(24)25-13-7-5-12(2)6-8-13/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: WAMZEAKDHYRUDT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl (7S,9aR)-6,9-dioxo-7-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: 4-methylphenyl (7S,9aR)-6,9-dioxo-7-propyl-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 4-methylphenyl (7S,9aR)-6,9-dioxo-7-propyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.981765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6256047
• LogD (pH = 7.4): 1.6255053
• Log P: 1.6256061
• Molar Refractivity: 90.6316 cm^3
• Polarizability: 35.239655 Å^3
• Polar Surface Area: 78.95 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: 2.59
• LOG S: -2.13
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2