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

• ChemBase ID: 767310
• Molecular Formular: C17H20ClN3O4
• Molecular Mass: 365.8114
• Monoisotopic Mass: 365.11423382
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-2-3-13-16(23)21-9-8-20(10-14(21)15(22)19-13)17(24)25-12-6-4-11(18)5-7-12/h4-7,13-14H,2-3,8-10H2,1H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: SFWNXIUCIXYVPT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.572447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7162261
• LogD (pH = 7.4): 1.7159708
• Log P: 1.7162293
• Molar Refractivity: 90.3952 cm^3
• Polarizability: 35.40258 Å^3
• Polar Surface Area: 78.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -2.22
• Polar Surface Area: 78.95 Å^2