(7S,9aR)-6,9-dioxo-N-phenyl-7-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 629033
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-2-6-13-16(23)21-10-9-20(11-14(21)15(22)19-13)17(24)18-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,24)(H,19,22)/t13-,14+/m0/s1
• InChIKey: HXNPHKSBDIHLAI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.143012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74263316
• LogD (pH = 7.4): 0.7425645
• Log P: 0.74263406
• Molar Refractivity: 89.321 cm^3
• Polarizability: 33.918816 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -1.58
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1