(3S,9aR)-3-benzyl-8-(naphthalene-1-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 493903
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H23N3O3/c29-23-22-16-27(24(30)20-12-6-10-18-9-4-5-11-19(18)20)13-14-28(22)25(31)21(26-23)15-17-7-2-1-3-8-17/h1-12,21-22H,13-16H2,(H,26,29)/t21-,22+/m0/s1
• InChIKey: GXRAFPYAJMTCPY-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-benzyl-8-(naphthalene-1-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-benzyl-8-(naphthalene-1-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-benzyl-8-(1-naphthoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.167416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3678207
• LogD (pH = 7.4): 2.367756
• Log P: 2.3678217
• Molar Refractivity: 116.8039 cm^3
• Polarizability: 45.953808 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -2.92
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3