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

• ChemBase ID: 421290
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-17-9-5-4-8-16(17)13-24-10-11-25-19(14-24)20(26)23-18(21(25)27)12-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: ZNEJCULBNBFPRE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8546643
• LogD (pH = 7.4): 2.5994906
• Log P: 2.625794
• Molar Refractivity: 104.8294 cm^3
• Polarizability: 40.848667 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -1.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4