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

• ChemBase ID: 381825
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• 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/C17H28N4O3/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/h12-14H,2-11H2,1H3,(H,18,24)(H,19,22)/t13-,14+/m0/s1
• InChIKey: PCGKDJJMBSPJCP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.309293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52433527
• LogD (pH = 7.4): 0.5242887
• Log P: 0.52433616
• Molar Refractivity: 88.7768 cm^3
• Polarizability: 34.67425 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: 2.52
• LOG S: -1.69
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1