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

• ChemBase ID: 374774
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-3-12(2)15-17(24)22-10-9-21(11-14(22)16(23)20-15)18(25)19-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,19,25)(H,20,23)/t12-,14+,15-/m0/s1
• InChIKey: MNDISJMYRGGLIM-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.153885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.107606
• LogD (pH = 7.4): 1.107539
• Log P: 1.1076069
• Molar Refractivity: 93.7926 cm^3
• Polarizability: 35.752678 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: 1.95
• LOG S: -1.8
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2